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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	79330
0.1-0.2	112850
0.2-0.3	17945
0.3-0.4	1321
0.4-0.5	203
0.5-0.6	80
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.625	NPC323667
Remote Similarity	0.623	NPC519852
Remote Similarity	0.6087	NPC532881
Remote Similarity	0.6032	NPC311816
Remote Similarity	0.6032	NPC18208
Remote Similarity	0.5938	NPC45603
Remote Similarity	0.5915	NPC555302
Remote Similarity	0.5846	NPC235021
Remote Similarity	0.5846	NPC38216
Remote Similarity	0.5846	NPC540951
Remote Similarity	0.5758	NPC160601
Remote Similarity	0.5758	NPC90324
Remote Similarity	0.5758	NPC153987
Remote Similarity	0.5758	NPC264207
Remote Similarity	0.5735	NPC202915
Remote Similarity	0.5672	NPC183151
Remote Similarity	0.5672	NPC44083
Remote Similarity	0.5672	NPC155187
Remote Similarity	0.5672	NPC324924
Remote Similarity	0.5672	NPC36653
Remote Similarity	0.5672	NPC241144
Remote Similarity	0.5672	NPC175751
Remote Similarity	0.5652	NPC29348
Remote Similarity	0.5652	NPC115094
Remote Similarity	0.5652	NPC262127
Remote Similarity	0.5652	NPC266255
Remote Similarity	0.5652	NPC524868
Remote Similarity	0.5588	NPC111644
Remote Similarity	0.5588	NPC519641
Remote Similarity	0.5571	NPC255388
Remote Similarity	0.5571	NPC328701
Remote Similarity	0.5571	NPC80454
Remote Similarity	0.5571	NPC327771
Remote Similarity	0.5571	NPC194380
Remote Similarity	0.5571	NPC324586
Remote Similarity	0.5571	NPC328938
Remote Similarity	0.5571	NPC323964
Remote Similarity	0.5571	NPC324790
Remote Similarity	0.5571	NPC323166
Remote Similarity	0.5571	NPC250363
Remote Similarity	0.5493	NPC582044
Remote Similarity	0.5484	NPC522008
Remote Similarity	0.5469	NPC125091
Remote Similarity	0.5469	NPC221758
Remote Similarity	0.5469	NPC491551
Remote Similarity	0.5469	NPC611838
Remote Similarity	0.5417	NPC253431
Remote Similarity	0.5417	NPC139156
Remote Similarity	0.5417	NPC215797
Remote Similarity	0.5417	NPC190934
Remote Similarity	0.5417	NPC233172
Remote Similarity	0.5417	NPC309697
Remote Similarity	0.5417	NPC27155
Remote Similarity	0.5417	NPC232302
Remote Similarity	0.5417	NPC538272
Remote Similarity	0.5417	NPC549629
Remote Similarity	0.5417	NPC582196
Remote Similarity	0.5385	NPC609635
Remote Similarity	0.5303	NPC229143
Remote Similarity	0.5278	NPC329444
Remote Similarity	0.527	NPC570487
Remote Similarity	0.5231	NPC21667
Remote Similarity	0.5231	NPC594332
Remote Similarity	0.5224	NPC241150
Remote Similarity	0.5224	NPC573132
Remote Similarity	0.5205	NPC521007
Remote Similarity	0.5205	NPC523781
Remote Similarity	0.52	NPC264127
Remote Similarity	0.52	NPC326626
Remote Similarity	0.52	NPC325424
Remote Similarity	0.52	NPC326527
Remote Similarity	0.52	NPC319932
Remote Similarity	0.52	NPC326643
Remote Similarity	0.52	NPC321232
Remote Similarity	0.52	NPC328907
Remote Similarity	0.5132	NPC147175
Remote Similarity	0.5132	NPC316490
Remote Similarity	0.5132	NPC326903
Remote Similarity	0.5072	NPC282135
Remote Similarity	0.5072	NPC569667
Remote Similarity	0.5065	NPC323428
Remote Similarity	0.5065	NPC320617
Remote Similarity	0.5065	NPC327365
Remote Similarity	0.5065	NPC26973
Remote Similarity	0.5065	NPC588845

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	0
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