NPASS drugs

Drug Information

Drug ID:	NPD6399
Drug Name:	Pregnenolone Succinate
Molecular Formula:	C25H36O5
Canonical SMILES:	O=C(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)CCC(=O)O
Standard InCHI:	InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1
Standard InCHIKey:	OZZAYJQNMKMUSD-DMISRAGPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6399

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	131
0.1-0.2	692
0.2-0.3	2749
0.3-0.4	6926
0.4-0.5	8898
0.5-0.6	3920
0.6-0.7	4269
0.7-0.8	2734
0.8-0.85	473
0.85-0.9	85
0.9-0.95	13
0.95-1	0

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9333	NPC469599
High Similarity	0.9222	NPC159410
High Similarity	0.9213	NPC154101
High Similarity	0.9111	NPC141497
High Similarity	0.9111	NPC107674
High Similarity	0.9111	NPC170220
High Similarity	0.9101	NPC471896
High Similarity	0.908	NPC155011
High Similarity	0.9	NPC86266
High Similarity	0.9	NPC26888

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Drug Structure

NPD6399 OpenBabel08211709092D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.8127 3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.9768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6927 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3860 1.9529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5392 0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8465 0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7149 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -0.8111 0.0000 C 0 0 0 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 -2.5395 1.4646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3572 3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -1.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 26 2 0 0 0 0 16 24 1 0 0 0 0 17 30 1 6 0 0 0 18 5 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 6 0 0 0 20 25 1 6 0 0 0 21 24 1 6 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 2 1 6 0 0 0 25 3 1 6 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	416.26
ALogP	0.46
MLogP	3.66
XLogP	4.943
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	80.67
RO5 Violation	0