Antibiotics & Antibacterials [selection]

TerraQSAR-LOGPTM computed octanol/water partition coefficients (CLOGPs).


For other toxicity and effect values, such as mammalian (rat/mouse) intravenous LD50, mammalian (rat/mouse) oral LD50,
Daphnia magna 48-hr LC50, fish (fathead minnow) 96-hr LC50, estrogen receptor binding affinity (RBA), skin irritation potential,
use TerraQSAR-RMIV, TerraQSAR-OMAR, TerraQSAR-Daphnia, TerraQSAR-FHM, TerraQSAR-E2-RBA, or TerraQSAR-SKIN programs,
or consult TerraBase Inc.


NAME CAS FORMULA MWTerraQSAR - LOGP
fludalanine 35523-45-6 C3H6FNO2 107.08
-2.98
DL-3-aminotetrahydro-2-thiophenone 14007-10-4 C4H7NOS 117.17
0.78
fosmidomycin-sodium 66508-37-0 C4H9NNaO5P 205.08
-2.34
fosmidomycin 66508-53-0 C4H10NO5P 183.10
-3.41
2,4-dibromo-6-chlorophenol 4526-56-1 C6H3Br2ClO 286.36
3.49
hexanoic acid; caproic acid 142-62-1 C6H12O2 116.16
1.92
ticlatone 70-10-0 C7H4ClNOS 185.63
1.00
nitromide; 3,5-dinitrobenzamide 121-81-3 C7H5N3O5 211.13
0.83
nifuraldezone 3270-71-1 C7H6N4O5 226.15
0.08
nihydrazone 67-28-7 C7H7N3O4 197.15
0.81
nifuratrone 19561-70-7 C7H8N2O5 200.15
1.06
mafenide 138-39-6 C7H10N2O2S 186.23
0.38
relomycin 1404-48-4 C7H14O2 130.19
1.48
nitrofurantoin 67-20-9 C8H6N4O5 238.16
-0.46
nifuradene; Oxyfuradene 555-84-0 C8H8N4O4 224.18
-0.46
clavulanate; clavulanic acid 58001-44-8 C8H9NO5 199.16
0.54
haloprogin 777-11-7 C9H4Cl3IO 361.39
0.65
furazolium chloride 5118-17-2 C9H8ClN3O3S 273.70
1.60
nifurimide 21638-36-8 C9H10N4O4 238.20
-0.45
chlorphenesin 104-29-0 C9H11ClO3 202.64
1.21
negamycin 33404-78-3 C9H20N4O4 248.28
-3.42
tiodonium chloride 38070-41-6 C10H7Cl2IS 357.04
-3.49
nifurprazine 1614-20-6 C10H8N4O3 232.20
0.97
cuprimyxin; see also CAS 29334-07-4 28069-65-0 C10H8O10S2 352.29
2.53
sulfadiazine sodium 547-32-0 C10H9N4NaO2S 272.26
0.21
sulfadiazine; sulfisomidine 68-35-9 C10H10N4O2S 250.27
0.08
sulfasomizole 632-00-8 C10H11N3O2S2 269.34
0.34
sulfamethoxazole 723-46-6 C10H11N3O3S 253.28
0.92
nifuratel 4936-47-4 C10H11N3O5S 285.28
2.06
nifurtoinol 1088-92-2 C10H11N3O6 269.21
-0.44
thiacetazone; thiocarbazil 104-06-3 C10H12N4OS 236.29
0.84
nifurdazil 5036-03-3 C10H12N4O5 268.23
-0.40
tazobactam 89786-04-9 C10H12N4O5S 300.29
2.20
tenuazonic acid 610-88-8 C10H15NO3 197.23
1.35
N-(3-oxohexanoyl)-3-aminodihydro-2(3H)-furanone 76924-95-3 C10H15NO4 213.23
0.29
ethambutol 74-55-5 C10H24N2O2 352.47
-0.01
sulfalene 152-47-6 C11H12N4O3S 280.31
1.68
sulfamonomethoxine 1220-83-3 C11H12N4O3S 280.31
0.41
N-heptanoyl-DL-homoserine lactone 106983-26-0 C11H19NO3 213.28
3.49
triclosan 3380-34-5 C12H7Cl3O2 289.55
4.76
nitrophenide 537-91-7 C12H8N2O4S2 308.33
2.45
2'-nitro-4-biphenylol 51264-59-6 C12H9NO3 215.21
3.84
4'-nitro-4-biphenylol 3916-44-7 C12H9NO3 215.21
3.84
nifurpirinol; furpyrinol 13411-16-0 C12H10N2O4 246.22
1.75
cinoxacin 28657-80-9 C12H10N2O5 262.22
1.61
florfenicol 76639-94-6 C12H14Cl2FNO4S 358.21
0.51
sulfacytine; sulfacitine 17784-12-2 C12H14N4O3S 294.33
0.73
sulfadoxine 2447-57-6 C12H14N4O4S 310.33
1.17
racefenicol 847-25-6 C12H15Cl2NO5S 356.22
0.52
sulopenem 120788-07-0 C12H15NO5S3 349.45
1.54
oximonam 90898-90-1 C12H15N5O6S 357.34
-0.47
N-octanoyl-DL-homoserine lactone 106983-30-6 C12H21NO3 227.30
4.04
Tan 1057A 128126-44-3 C12H25Cl2N7O3 386.28
-2.57
2'-hydroxy-4'-nitrobenzanilide 38880-89-6 C13H10N2O4 258.23
1.67
amide deriv.; CAS 38880-90-9 38880-90-9 C13H12N2O2 228.25
2.03
cephacetrile sdium salt 23239-41-0 C13H12N3NaO6S 361.31
1.90
phenol, 3-benzyloxy 3769-41-3 C13H12O2 200.24
2.75
cefazaflur 58665-96-6 C13H13F3N6O4S3 470.47
3.04
cetofenicol; cetophenicol 735-52-4 C13H15Cl2NO4 320.17
1.81
sulfisoxazole acetal 80-74-0 C13H15N3O4S 309.34
0.98
diaveridine 5355-16-8 C13H16N4O2 260.30
0.91
levofuraltadone 3795-88-8 C13H16N4O6 324.29
1.57
nitrovin 804-36-4 C14H12N6O6 360.29
1.27
cefdinir 91832-40-5 C14H13N5O5S2 395.42
-1.65
cefetamet 65052-63-3 C14H15N5O5S2 397.43
-1.38
piromidic acid 19562-30-2 C14H16N4O3 288.31
-2.15
pipemidic acid 51940-44-4 C14H17N5O3 303.32
-2.15
ormetoprim 6981-18-6 C14H18N4O2 274.32
0.91
metioprim 68902-57-8 C14H18N4O2S 306.39
1.27
trimethoprim; Pyrimethamine 738-70-5 C14H18N4O3 290.32
0.91
thiamphenicol glycinate 2611-61-2 C14H19Cl3N2O6S 449.74
2.98
N-decanoyl-DL-homoserine lactone 106983-36-2 C14H25NO3 255.36
5.09
n-tetradecanoic acid; myristic acid 544-63-8 C14H28O2 228.37
6.11
tetradecanoic acid amide 638-58-4 C14H29NO 227.39
4.19
ibafloxacin 91618-36-9 C15H14FNO3 275.28
1.60
ceftibuten 97519-39-6 C15H14N4O6S2 410.43
-1.73
enoxacin 74011-58-8 C15H17FN4O3 320.32
-0.15
noprylsulfamide 576-97-6 C15H17N2Na2O8S3 495.48
1.24
cefmetazole 56796-20-4 C15H17N7O5S3 471.54
2.84
panipenem 87726-17-8 C15H21N3O4S 339.41
-0.29
doripenem 148016-81-3 C15H24N4O6S2 420.51
0.03
methyl tetradecanoate 124-10-7 C15H30O2 242.40
6.41
astromicin B 54783-95-8 C15H32N4O5 C15H32N4O5
3.18
irloxacin 91524-15-1 C16H13FN2O3 300.29
1.42
pazufloxacin 127045-41-4 C16H15FN2O4 318.30
1.67
opiniazide 2779-55-7 C16H15N3O5 329.31
2.32
ulifloxacin 112984-60-8 C16H16FN3O3S 349.38
-0.51
acedapsone; 4,4'-sulfonylbisacetanilide 77-46-3 C16H16N2O4S 332.37
2.38
sulfazamet; sulfapyrazole 852-19-7 C16H16N4O2S 328.39
0.95
nifurquinazol 5055-20-9 C16H16N4O5 344.33
1.79
cefuroxime 55268-75-2 C16H16N4O8S 424.39
2.36
cephalexin; cefalexin; cefadin 15686-71-2 C16H17N3O4S 347.39
-1.77
cefadroxil 50370-12-2 C16H17N3O5S 363.39
-1.68
temocillin 66148-78-5 C16H18N2O7S2 414.45
1.07
amifloxacin 86393-37-5 C16H19FN4O3 334.35
-0.94
ampicillin 69-53-4 C16H19N3O4S 349.40
1.34
ampicillin [trihydrate] 7177-48-2 C16H19N3O4S 403.45
1.34
amoxicillin 26787-78-0 C16H19N3O5S 365.40
0.91
amoxicillin [trihydrate] 61336-70-7 C16H19N3O5S 419.45
0.87
cefroxadine 51762-05-1 C16H19N3O5S 365.41
-1.69
linezolid [linezolide] 165800-03-3 C16H20FN3O4 337.35
2.19
epicillin 26774-90-3 C16H21N3O4S 351.42
1.00
tetroxoprim 53808-87-0 C16H22N4O4 334.38
0.91
N-3-oxo-dodecanoyl-L-homoserine lactone 152833-54-0 C16H27NO4 297.39
4.62
N-dodecanoyl-DL-homoserine lactone 18627-38-8 C16H29NO3 283.41
5.98
BB-3497 235784-88-0 C16H31N3O4 329.44
3.90
tetradecanoic acid ethyl ester 124-06-1 C16H32O2 256.43
6.39
rosoxacin; acrosoxacin; Eracin 40034-42-2 C17H14N2O3 294.31
1.59
clinafloxacin 105956-97-6 C17H17ClFN3O3 365.79
2.78
cephapirin 21593-23-7 C17H17N3O6S2 423.47
-1.44
cefotetan 69712-56-7 C17H17N7O8S4 575.62
2.88
ciprofloxacin 85721-33-1 C17H18FN3O3 331.35
2.26
rufloxacin 101363-10-4 C17H18FN3O3S 363.41
-0.59
fleroxacin 79660-72-3 C17H18F3N3O3 369.34
0.24
rufloxacin hydrochloride 106017-08-7 C17H19ClFN3O3S 399.87
-0.70
cefovecin 234096-34-5 C17H19N5O6S2 453.50
-1.66
pefloxacin 70458-92-3 C17H20FN3O3 333.36
-0.77
2-(1-adamantyl)-4-methylphenol 41031-50-9 C17H22O 242.36
6.46
meropenem [trihydrate] 119478-56-7 C17H25N3O5S 383.47
2.37
pirlimycin hydrochloride 77495-92-2 C17H31ClN2O5S 410.96
2.09
iso-propyl myristate; isopropyl tetradecanoate 110-27-0 C17H34O2 270.46
6.48
tetradecanoic acid n-propyl ester 14303-70-9 C17H34O2 270.46
6.58
isoconazole 27523-40-6 C18H14Cl4N2O 416.13
4.07
ceftriaxone sodium ; Rocephin 104376-79-6 C18H17N8NaO7S3 576.56
1.68
cefatrizine 51627-14-6 C18H18N6O5S2 462.51
-0.86
cefonicid 61270-58-4 C18H18N6O8S3 542.57
-0.54
cephaloglycin 3577-01-3 C18H19N3O6S 405.43
-1.77
cefaparole 51627-20-4 C18H19N5O3S3 449.57
2.88
levofloxacin; (S)-ofloxacin 100986-85-4 C18H20FN3O4 361.37
-0.94
ofloxacin, see also CAS 82419-36-1 83380-47-6 C18H20FN3O4 361.37
-0.94
ofloxacin; CAS also 83380-47-6 82419-36-1 C18H20FN3O4 361.37
-0.94
gemifloxacin; CAS also 175463-14-6 204519-64-2 C18H20FN5O4 389.39
2.81
isopropicillin 4780-24-9 C18H22N2O5S 378.45
1.32
eperezolid 165800-04-4 C18H23FN4O5 394.40
2.34
cefotiam 61622-34-2 C18H23N9O4S3 525.63
-0.09
N-tetradecanoyl-DL-homoserine lactone 98206-80-5 C18H33NO3 311.47
6.74
kanamycin A 8063-07-8 C18H36N4O11 484.50
-3.53
kanamycin C 2280-32-2 C18H36N4O11 484.50
-3.49
tetradecanoic acid isobutyl ester 25263-97-2 C18H36O2 284.48
6.73
tetradecanoic acid n-butyl ester 110-36-1 C18H36O2 284.48
6.80
tetradecanoic acid N,N-diethylamide 57303-20-5 C18H37NO 283.50
4.23
tosufloxacin; CAS also 108138-46-1 100490-36-6 C19H15F3N4O3 404.35
0.81
oxametacin; oxametacine 27035-30-9 C19H17ClN2O4 372.81
4.27
dicloxacillin 3116-76-5 C19H17Cl2N3O5S 470.33
1.29
cephaloridine 50-59-9 C19H17N3O4S2 415.49
1.75
sitafloxacine; DU 6859 127254-12-0 C19H18ClF2N3O3 409.82
2.81
cefazedone 56187-47-4 C19H18ClN5O5S3 528.03
-1.77
cefditoren 104145-95-1 C19H18N6O5S3 506.58
-1.09
oxacillin 66-79-5 C19H19N3O5S 401.44
1.28
zabofloxacin 219680-11-2 C19H20FN5O4 401.40
2.81
besifloxacin 141388-76-3 C19H21ClFN3O3 393.85
2.79
levonadifloxacin 154357-42-3 C19H21FN2O4 360.38
-0.79
nadifloxacin 124858-35-1 C19H21FN2O4 360.38
-0.46
ecenofloxacin 162301-05-5 C19H21FN4O3 372.40
2.81
binfloxacin 108437-28-1 C19H22FN3O3 359.40
-0.94
grepafloxacin 119914-60-2 C19H22FN3O3 359.40
2.45
gatifloxacin 112811-59-3 C19H22FN3O4 375.40
2.47
sparfloxacin 111542-93-9 C19H22F2N4O3 392.41
2.81
penamecillin 983-85-7 C19H22N2O6S 406.46
3.31
iclaprim 192314-93-5 C19H22N4O3 354.41
2.04
merafloxacin 110013-21-3 C19H23F2N3O3 379.41
-0.60
hetacillin 3511-16-8 C19H23N3O4S 389.47
1.33
cefepime 88040-23-7 C19H24N6O5S2 480.57
0.65
actinonin 13434-13-4 C19H35N3O5 385.5
-1.47
sisomicin 32385-11-8 C19H37N5O7 447.53
-1.41
tetradecanoic acid isoamyl ester 62488-24-8 C19H38O2 298.51
7.37
tetradecanoic acid n-pentyl ester 10484-35-2 C19H38O2 298.51
7.19
betamicin sulfate 43169-50-2 C19H40N4O14S 580.61
-1.49
trovafloxacin 147059-72-1 C20H15F3N4O3 416.36
2.81
fandofloxacin 164150-99-6 C20H18F2N4O3 400.39
0.86
finafloxacin 209342-40-5 C20H19FN4O4 398.39
2.43
bederocin 757942-43-1 C20H21BrFN3OS 450.38
3.08
ceforanide 60925-61-3 C20H21N7O6S2 519.56
-1.26
olamufloxacin 167887-97-0 C20H23FN4O3 386.43
2.81
azlocillin 37091-66-0 C20H23N5O6S 461.50
0.94
balofloxacin 127294-70-6 C20H24FN3O4 389.43
2.59
danofloxacin mesylate 119478-55-6 C20H24FN3O6S 453.49
2.12
nemonoxacin 378746-64-6 C20H25N3O4 371.44
2.54
(+)-totarol 511-15-9 C20H30O 286.46
3.28
tetradecanoic acid N-phenylamide 622-56-0 C20H33NO 303.49
6.67
tetradecanoic acid n-hexyl ester 42231-99-2 C20H40O2 312.54
7.70
temafloxacin 108319-06-8 C21H18F3N3O3 417.39
0.89
prulifloxacin 123447-62-1 C21H20FN3O6S 461.47
-0.24
pradofloxacin 195532-12-8 C21H21FN4O3 396.42
2.66
posizolid 252260-02-9 C21H21F2N3O7 465.41
3.02
ozenoxacin 245765-41-7 C21H21N3O3 363.42
2.60
fumoxicillin 78186-33-1 C21H21N3O6S 443.48
1.02
demecycline 987-02-0 C21H22N2O8 430.41
-1.12
abafungin 129639-79-8 C21H22N4OS 378.50
1.41
moxifloxacin; CAS also 354812-41-2 151096-09-2 C21H24FN3O4 401.44
2.69
sancycline 808-26-4 C21H24N2O6 400.43
-1.14
moxifloxacin hydrochloride 186826-86-8 C21H25ClFN3O4 437.90
2.79
premafloxacin 143383-65-7 C21H26FN3O4 403.45
2.67
sarpicillin 40966-79-8 C21H27N3O5S 433.53
1.47
sarmoxicillin 67337-44-4 C21H27N3O6S 449.53
1.18
avarone 55303-99-6 C21H28O2 312.45
3.12
avarol 55303-98-5 C21H30O2 314.47
3.90
pivmecillinam 32886-97-8 C21H33N3O5S 439.57
3.03
tetradecanoic acid benzyl ester 31161-71-4 C21H34O2 318.50
6.96
apramycin 37321-09-8 C21H41N5O11 539.58
-2.24
dihydrostreptomycin 128-46-1 C21H41N7O12 583.60
-0.32
propikacin 66887-96-5 C21H43N5O12 557.60
-3.56
resistomycin 20004-62-0 C22H16O6 376.36
2.91
cefsulodin monosodium 52152-93-9 C22H19N4NaO8S2 554.53
1.35
cefsulodin [acid] 62587-73-9 C22H21N4O8S2 533.56
-1.36
cefempidone 103238-57-9 C22H21N7O6S2 543.58
1.11
metacycline; methacycline 914-00-1 C22H22N2O8 442.42
-1.11
radezolid 869884-78-6 C22H23FN6O3 438.46
2.15
oxytetracycline 6153-64-6 C22H24N2O9 460.44
-0.90
ertapenem 153832-46-3 C22H25N3O7S 475.52
-0.21
ceftizoxime alapivoxil 135821-54-4 C22H28N6O8S2 568.63
2.96
cefbuperazone 76610-84-9 C22H31N9O9S2 629.67
0.46
penethamate hydroiodide 808-71-9 C22H32IN3O4S 561.48
1.29
isepamicin; isepamycin 58152-03-7 C22H43N5O12 569.61
-3.06
arbekacin 51025-85-5 C22H44N6O10 552.63
-1.12
tetradecanoic acid n-octyl ester 16260-26-7 C22H44O2 340.59
8.44
hexedine 5980-31-4 C22H45N3 351.62
2.91
butikacin 59733-86-7 C22H45N5O12 571.62
-3.59
piperacillin sodium salt 59703-84-3 C23H26N5O7S 516.55
1.07
piperacillin [monohydrate] 66258-76-2 C23H27N5O7S 517.56
0.81
cefuroxime pivoxetil 100680-33-9 C23H28N4O11S 568.56
3.28
cefpiramide monosodium 74849-93-7 C25H23N8NaO7S2 634.63
1.32
cefpiramide 70797-11-4 C25H24N8O7S2 612.64
0.11
cefoperazone 62893-19-0 C25H27N9O8S2 645.67
-0.48
cefditoren pivoxil 117467-28-4 C25H28N6O7S3 620.73
3.30
viquidacin 904302-98-3 C25H29FN2O4S2 504.64
2.55
sultamicillin 76497-13-7 C25H30N4O9S2 594.66
0.86
alatrofloxacin 157182-32-6 C26H25F3N6O5 558.52
2.81
alexidine 22573-93-9 C26H56N10 508.80
-0.83
gilvocarcin V 77879-90-4 C27H26O9 494.50
3.68
rolitetracycline 751-97-3 C27H33N3O8 527.57
-1.10
sedecamycin 23477-98-7 C27H35NO8 501.58
5.31
streptomycin B 128-45-0 C27H49N7O17 743.72
-0.32
steffimycin 11033-34-4 C28H30O13 574.53
2.20
virginiamycin-M1 21411-53-0 C28H35N3O7 525.60
1.94
volpristin 21102-49-8 C28H37N3O7 527.62
2.36
flopristin 318498-76-9 C28H38FN3O6 531.62
2.74
ambenonium chloride 115-79-7 C28H42Cl4N4O2 608.48
1.43
brostallicin 203258-60-0 C30H35BrN12O5 723.60
1.25
chetomin 1403-36-7 C31H30N6O6S4 710.87
0.11
repromicin 56689-42-0 C31H51NO8 565.75
2.49
rosaramicin 35834-26-5 C31H53NO9 583.76
0.47
streptolydigin 7229-50-7 C32H44N2O9 600.71
4.20
kitasamycin 1392-21-8 C34H57NO13 687.82
2.47
lexithromycin 53066-26-5 C38H70N2O13 762.98
-0.14
cethromycin 205110-48-1 C41H57N3O10 751.92
-0.09
troleandomycin 2751-09-9 C41H67NO15 813.98
-0.07
tulathromycin A 217500-96-4 C41H79N3O12 806.08
0.14
tulathromycin B 280755-12-6 C41H79N3O12 806.08
0.14
rifamexil 113102-19-5 C42H55N3O11S 809.98
1.87
aspartocin 4117-65-1 C42H64N12O12S2 993.17
2.15
josamycin 16846-24-5 C42H69NO15 828.01
2.47
dirithromycin 62013-04-1 C42H78N2O14 835.09
-0.14
rifaximin 80621-81-4 C43H51N3O11 785.89
1.87
rifamide 2750-76-7 C43H58N2O13 810.94
1.87
rifampicin; rifamycin; rifampin 13292-46-1 C43H58N4O12 822.95
1.87
spiramycin I 24916-50-5 C43H74N2O14 843.06
2.49
efepristine 57206-54-9 C44H51N7O10 837.93
-1.23
rifametane 94168-98-6 C44H60N4O12 836.98
1.87
mikamycin, virginiamycin 11006-76-1 C45H54N8O10 866.97
-1.24
spiramycin II 24916-51-6 C45H76N2O15 885.10
2.49
spiramycin III 24916-52-7 C46H78N2O15 899.13
2.49
tilmicosin 108050-54-0 C46H80N2O13 869.15
0.28
linopristin 325965-23-9 C50H63N9O10 950.11
-0.75
rifalazil 129791-92-0 C51H64N4O13 941.09
1.87
mupirocin-calcium [dihydrate] 115074-43-6 C52H86CaO18 1039.32
1.27
coumamycin 4434-05-3 C55H59N5O20 1110.09
2.44
erythromycin acistrate 96128-89-1 C57H105NO16 1060.46
-0.14
amfomycin 1402-82-0 C58H91N13O20 1290.44
2.42
colistimethate pentasodium salt 8068-28-8 C58H105N16Na5O28S5 1749.83
4.97
ganefromycin 114451-30-8 C65H95NO21 1226.46
2.16
bacitracin 1405-87-4 C66H103N17O16S 1422.72
1.82
evernimicin 109545-84-8 C70H97Cl2NO38 1631.42
1.63
daptomycin 103060-53-3 C72H101N17O26 1620.69
-2.12
orientiparcin 159445-62-2 C73H89ClN10O26 1557.99
2.16
avoparcin 37332-99-3 C83H92ClN9O31 1747.11
4.03
oritavancin; oritanvancin 171099-57-3 C86H97Cl3N10O26 1270.12
2.07
teicoplanin 61036-62-2 C88H108Cl2N8O34 1892.76
2.16
pexiganan 172820-23-4 C124H214N32O24 2537.28
-0.32


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