NPASS drugs

Drug Information

Drug ID:	NPD4786
Drug Name:	pregnenolone
Molecular Formula:	C21H32O2
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
Standard InCHI:	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Standard InCHIKey:	ORNBQBCIOKFOEO-QGVNFLHTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4786

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	107
0.1-0.2	687
0.2-0.3	3005
0.3-0.4	8977
0.4-0.5	7472
0.5-0.6	4112
0.6-0.7	3749
0.7-0.8	2061
0.8-0.85	469
0.85-0.9	187
0.9-0.95	48
0.95-1	16

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC59453
High Similarity	1.0	NPC221758
High Similarity	0.975	NPC474733
High Similarity	0.975	NPC51014
High Similarity	0.975	NPC474732
High Similarity	0.975	NPC474778
High Similarity	0.975	NPC31564
High Similarity	0.975	NPC145879
High Similarity	0.9744	NPC151519
High Similarity	0.963	NPC58063

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4786 OpenBabel08211705272D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.7958 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -0.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6826 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3657 1.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5240 0.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5243 1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3311 3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -1.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 6 0 0 0 16 5 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016240
DrugBank
ChEMBL
IUPHAR/BPS	2376
PharmaGKB
KEGG Drug
PubChem CID	8955
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.24
ALogP	0.261
MLogP	3.55
XLogP	4.833
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	37.3
RO5 Violation	0