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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
(4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
332.40
4.9
1
4
63.6
4
[(2S,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol
356.40
2.8
1
6
66.38
4
(E)-16-(1,3-benzodioxol-5-yl)hexadec-3-en-2-one
358.50
8
0
3
35.53
14
(3aR,8bS)-8b-[(3aR,8bS)-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
360.50
3.7
1
4
21.75
1
(1S,4S,5R,9S,10S,12S,13R)-12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
374.50
3.7
1
5
80.67
4
(E)-18-(1,3-benzodioxol-5-yl)octadec-17-en-2-one
386.60
9
0
3
35.53
16
(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
386.60
5.3
1
3
54.37
5
methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
388.40
-1.7
5
10
155.14
6
8,18-Dihydroxy-20-methoxy-6,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,17,19-nonaene-3,10-dione
388.40
5.4
2
6
96.97
1
7-O-Demethyl a-Narcotine
399.40
2.9
1
8
86.69
3
Isoiguesterin
404.60
6.3
1
2
37.3
0
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
408.40
0.3
4
9
142.75
10
(10R,13aR)-2,3,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
409.50
4.2
0
5
59.98
4
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,4R,6R,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol
416.50
-0.2
5
8
128.84
4
(1S,9R,11S,12S,20R,22S)-11,22-dimethyl-2,13-dioxa-10,21-diazatricyclo[18.2.2.29,12]hexacosane-3,14-dione
422.60
4.1
2
6
76.66
0
6-Hydroxyquinoline
145.16
1.8
1
2
33.12
0
(3S,6R,7R,8R,11R,12S,15S,16R,19S,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
472.70
6.8
3
4
77.76
1
(4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
510.60
4.8
2
8
123.27
6
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
520.70
8.4
2
6
85.22
10
[(1S,4R,5R,6S)-4,5-bis(1,3-benzodioxol-5-yl)-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
544.60
4.5
0
6
77.54
4
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3a,6a-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
552.50
-1.6
7
13
196.99
7
cis-Solamin
564.90
11.8
2
5
75.99
26
(17R,18R,21R,22S)-reticulation-1
592.90
12.9
2
5
75.99
28
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
594.50
-0.9
9
15
249.2
6
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
666.60
-0.7
8
17
264.5
10
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