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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
N-[(1S)-1-(6-methylpyridin-3-yl)ethyl]acetamide
178.23
0.8
1
2
41.99
2
6-[(7-Hydroxy-2-methyl-6-oxo-3,4-dihydroisoquinolin-1-yl)methyl]-2,3-dimethoxybenzoic acid
371.40
1.8
2
7
96.3
5
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1966.20
-2.8
22
43
662.41
34
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1982.20
-4
23
44
682.64
35
(2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
1077.20
-1
14
23
374.13
12
(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(3R,4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
338.50
2
3
4
77.76
5
(2S)-4-[(2S)-2-hydroxy-9-[(2R,5S)-5-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
638.90
8.2
4
8
125.68
25
CID 100988747
416.40
1
1
8
115.57
4
(4S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxocyclohexene-1-carboxylic acid
276.28
1.6
3
5
94.83
4
2-[2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenoxy]prop-2-enal
232.23
1.9
0
4
52.6
6
(E)-3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]prop-2-enal
252.26
0.1
2
5
75.99
7
2-[(4R,5S,7R,25S,26R,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
954.70
0.4
13
27
447.09
5
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
546.60
0.7
5
11
164.37
10
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
684.60
-2
8
17
256.05
11
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
654.60
-2
8
16
246.82
10
1-(2,7-Dihydroxy-3,4,9-trimethoxyphenanthren-1-yl)-3,4,9-trimethoxyphenanthrene-2,7-diol
598.60
7
4
10
136.3
7
1-(2,7-Dihydroxy-5,6,10-trimethoxyphenanthren-1-yl)-3,4,9-trimethoxyphenanthrene-2,7-diol
598.60
7
4
10
136.3
7
2-[(1S,2R,6R)-2,6-bis[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-4-methylcyclohex-3-en-1-yl]propan-2-ol
508.70
5.2
1
5
45.17
11
2-[3-[(1R,5R,6S)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine
490.70
6.6
0
4
24.94
11
Cedr-8-ene
204.35
4.6
0
0
0
0
4-Isopropylbenzyl acetate
192.25
3.2
0
2
26.3
4
Ergost-24-en-26-oic acid, 5,6,14,20,22,27-hexahydroxy-1-oxo-, I-lactone, (5I+/-,6I(2),22R)-
506.60
1
5
8
144.52
3
3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
552.70
-1.1
6
10
166.14
4
[(3S)-3-amino-3-carboxypropyl]-[[(2R,3R)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl]-methylsulfanium
381.40
-3.5
4
9
162.4
7
[(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
652.70
0.6
1
14
190.56
12
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