NPASS drugs

Drug Information

Drug ID:	NPD6080
Drug Name:	Medroxyprogesterone Acetate
Molecular Formula:	C24H34O4
Canonical SMILES:	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
Standard InCHI:	"InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1"
Standard InCHIKey:	PSGAAPLEWMOORI-PEINSRQWSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6080

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	84068
0.1-0.2	119981
0.2-0.3	7361
0.3-0.4	307
0.4-0.5	18
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC317959
High Similarity	1.0	NPC600298
Remote Similarity	0.5968	NPC305039
Remote Similarity	0.5968	NPC612001
Remote Similarity	0.5333	NPC507316

Drug Structure

NPD6080 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5293 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -3.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -1.9449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5285 -1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 -1.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3715 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -1.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8428 -0.4863 0.0000 C 0 0 2 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 -0.7228 1.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 -3.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 1 1 1 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 27 2 0 0 0 0 18 12 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 6 0 0 0 21 22 1 0 0 0 0 22 4 1 6 0 0 0 23 24 1 1 0 0 0 24 15 1 6 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001211
DrugBank	DB00603
ChEMBL	CHEMBL717
IUPHAR/BPS
PharmaGKB	PA450344
KEGG Drug	D00951
PubChem CID	0
ChEBI	6716
CAS Number	71-58-9

Drug Properties

Molecular Weight	386.25
ALogP	0.5736
MLogP	3.66
XLogP	4.279
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	60.44
RO5 Violation	0