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SCFBio, IIT Delhi Hauz Khas, New Delhi

Chemical Library

Physicochemical properties (MW, LogP) of all entries.

Total Rows 105,909
Pages 4,237
BIMP_ID Name Mol Weight LogP HBD HBA TPSA Rotatable Bonds
3-Methyl-2-butene-1-thiol
102.20
2
1
1
38.8
1
[(3aR,4R,5S,5aS,6S,8R,8aR,9R,9aS)-4,9-dihydroxy-5,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
462.50
3.3
2
8
119.36
6
3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-3-carboxylic acid
308.50
4.9
1
3
46.53
1
2-[(2S,4R,5R)-5-ethyl-2-[3-(2-hydroxyethyl)-1H-indol-2-yl]-1-methylpiperidin-4-yl]ethanol
330.50
2.7
3
3
59.49
6
(1R,2S)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
354.26
0.1
5
10
178.66
9
(2,2'-Binaphthalene)-5,5',8,8'-tetrone, 1,1'-dihydroxy-6,6'-dimethyl-
374.30
3.7
2
6
108.74
1
Aspergilactone A
212.24
1
2
4
66.76
4
Acetoxydehdroaustin
556.60
1.2
0
11
140.73
4
Phyllodulcin
286.28
3.1
2
5
75.99
2
1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione
338.40
3.3
2
5
83.83
7
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
168.23
0.8
1
2
37.3
1
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
432.70
7
3
3
60.69
5
Procyanidin B3
578.50
2.4
10
12
220.76
3
9-Ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
441.50
0
3
10
142.83
2
(1R,4R,5S,8R,9S,19R)-9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
441.50
0
3
10
142.83
2
Parsonsianine
441.50
0
3
10
142.83
2
(1S,3R,6S,8S,9R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
428.70
8.1
2
2
40.46
5
Howiicin B
580.90
10.3
3
6
96.22
26
5-[11-Hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
580.90
10
2
6
93.06
26
artonin F
502.60
6
3
7
109.36
2
1,2,3,4,6,7,8,8a-Octahydro-alpha,alpha,8,8a-tetramethylnaphthalene-2-methanol
222.37
3.5
1
1
20.23
1
4-[(3,4-Dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
696.70
-0.4
7
16
232.52
13
Arctigenin 4'-O-beta-gentiobioside
696.70
-0.4
7
16
232.52
13
Dihydrodehydroconiferyl alcohol 4-O-glucoside
522.50
0.3
6
11
167.53
10
[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
532.40
0.4
6
13
213.42
7
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