Lactoglobulin (beta) binders [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,


NAME CAS FORMULA MWTerraQSAR - LOGP
2-methoxypyrazine 3149-28-8 C5H6N2O 110.12
0.95
norfuraneol 19322-27-1 C5H6O3 114.10
0.36
trans-2-penten-1-al 764-39-6 C5H8O 84.12
1-penten-3-ol 616-25-1 C5H10O 86.13
0.17
2-pentanone; methyl propyl ketone 107-87-9 C5H10O 86.13
0.92
ethyl propionate 105-37-3 C5H10O2 102.13
1.23
isopropyl acetate 108-21-4 C5H10O2 102.13
1.24
methyl n-butyrate 623-42-7 C5H10O2 102.13
1.41
n-butyl formate 592-84-7 C5H10O2 102.13
0.78
n-propyl acetate 109-60-4 C5H10O2 102.13
1.23
3-methyl-2-methoxypyrazine 2847-30-5 C6H8N2O 124.14
1.43
sotolone 28664-35-9 C6H8O3 128.13
0.96
furaneol 3658-77-3 C6H8O3 128.13
0.79
trans-2-hexenal 6728-26-3 C6H10O 98.14
0.56
1-hexen-3-ol 4798-44-1 C6H12O 100.16
0.19
2-hexanone 591-78-6 C6H12O 100.16
1.38
ethyl butyrate 105-54-4 C6H12O2 116.16
1.78
ethyl isobutyrate 97-62-1 C6H12O2 116.16
1.78
isobutyl acetate 110-19-0 C6H12O2 116.16
1.78
n-butyl acetate 123-86-4 C6H12O2 116.16
1.78
n-propyl propionate 106-36-5 C6H12O2 116.16
1.47
benzaldehyde 100-52-7 C7H6O 106.12
1.48
4-methylphenol; p-cresol 106-44-5 C7H8O 108.14
1.95
2-methoxyphenol; guaiacol 90-05-1 C7H8O2 124.14
1.32
2-ethyl-3-methoxypyrazine 25680-58-4 C7H10N2O 138.17
1.80
ethylfuraneol 27538-10-9 C7H10O3 142.15
1.09
mesifurane 4077-47-8 C7H10O3 142.15
0.95
abhexone 698-10-2 C7H10O3 142.15
1.10
trans-2-hepten-1-al 18829-55-5 C7H12O 112.17
0.77
1-hepten-3-ol 4938-52-7 C7H14O 114.19
0.36
2-heptanone 110-43-0 C7H14O 114.19
1.98
ethyl 3-methylbutyrate; ethyl isovalerate 108-64-5 C7H14O2 130.19
2.25
ethyl n-pentanoate; valeric acid ethyl ester 539-82-2 C7H14O2 130.19
2.30
ethyl-2-methyl butyrate 7452-79-1 C7H14O2 130.19
1.99
isoamyl acetate; isopentyl acetate 123-92-2 C7H14O2 130.19
2.25
methyl hexanoate; methyl caproate 106-70-7 C7H14O2 130.19
2.29
n-butyl propionate 590-01-2 C7H14O2 130.19
2.02
n-pentyl acetate 628-63-7 C7H14O2 130.19
2.30
n-propyl butyrate 105-66-8 C7H14O2 130.19
2.02
methyl benzoate 93-58-3 C8H8O2 136.15
2.23
vanillin 121-33-5 C8H8O3 152.15
1.24
2-phenylethanol 60-12-8 C8H10O 122.17
1.52
4-ethylphenol 123-07-9 C8H10O 122.17
2.36
2-isopropyl-3-methoxypyrazine 25773-40-4 C8H12N2O 152.20
1.34
2-octenal 2363-89-5 C8H14O 126.20
0.34
delta-octalactone 698-76-0 C8H14O2 142.20
3.25
gamma-octalactone 104-50-7 C8H14O2 142.20
3.21
1-octen-3-ol; amyl vinyl carbinol 3391-86-4 C8H16O 128.21
0.91
2-octanone 111-13-7 C8H16O 128.21
2.61
butyl butyrate 109-21-7 C8H16O2 144.21
2.30
ethyl hexanoate 123-66-0 C8H16O2 144.21
2.73
methyl heptanoate 106-73-0 C8H16O2 144.21
3.06
n-hexyl acetate 142-92-7 C8H16O2 144.21
2.73
propyl pentanoate; propyl valerate 141-06-0 C8H16O2 144.21
2.48
4-ethenyl-2-methoxyphenol; 4-vinylguaiacol 7786-61-0 C9H10O2 150.18
2.27
ethyl benzoate 93-89-0 C9H10O2 150.18
2.64
3-ethoxy-4-hydroxybenzaldehyde; ethylvanillin 121-32-4 C9H10O3 166.18
1.61
2-methoxy-4-ethylphenol; 4-ethylguaiacol 2785-89-9 C9H12O2 152.19
1.89
2-isobutyl-3-methoxypyrazine 24683-00-9 C9H14N2O 166.22
1.45
3-sec-butyl-2-methoxypyrazine 24168-70-5 C9H14N2O 166.22
1.45
trans-2-nonen-1-al; CAS also 2463-53-8 18829-56-6 C9H16O 140.22
1.15
1-nonene-3-ol 21964-44-3 C9H18O 142.24
1.65
2-nonanone 821-55-6 C9H18O 142.24
3.14
butyl valerate; n-butyl pentanoate 591-68-4 C9H18O2 158.24
2.92
ethyl heptanoate 106-30-9 C9H18O2 158.24
3.50
hexyl propionate 2445-76-3 C9H18O2 158.24
3.20
propyl hexanoate 626-77-7 C9H18O2 158.24
3.20
eugenol; 4-allyl-2-methoxphenol 97-53-0 C10H12O2 164.20
2.17
(R)-(-)-carvone 6485-40-1 C10H14O 150.22
4.42
L-carveol; (-)-carveol 2102-59-2 C10H16O 152.24
2.97
pulegone 89-82-7 C10H16O 152.24
3.49
(2S,5R)-(-)-menthone; alpha-menthone 14073-97-3 C10H18O 154.25
3.41
alpha-terpineol; also CAS 10482-56-1 98-55-5 C10H18O 154.25
2.98
linalool; 3,7-dimethylocta-1,6-dien-3-ol 78-70-6 C10H18O 154.25
2.97
nerol; 3,7-dimethyl-2,6-octadiene-1-ol (Z) 106-25-2 C10H18O 154.25
2.97
cis-3-oxo-p-menthane-8-thiol 38462-22-5 C10H18OS 186.32
3.46
gamma-decanolactone 706-14-9 C10H18O2 170.25
3.46
gamma-undecalactone 104-67-6 C11H20O2 184.28
3.18
beta-damascenone 23696-85-7 C13H18O 190.29
3.77
alpha-ionone 127-41-3 C13H20O 192.30
2.48
beta-ionone 14901-07-6 C13H20O 192.30
2.36


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