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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6080

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	156
0.1-0.2	948
0.2-0.3	3925
0.3-0.4	10312
0.4-0.5	5791
0.5-0.6	4625
0.6-0.7	3793
0.7-0.8	1261
0.8-0.85	71
0.85-0.9	7
0.9-0.95	0
0.95-1	1

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	1.0	NPC305039
High Similarity	0.8953	NPC195640
High Similarity	0.8837	NPC323765
High Similarity	0.8721	NPC144258
High Similarity	0.8636	NPC136948
High Similarity	0.8632	NPC308351
High Similarity	0.8632	NPC271266
High Similarity	0.8539	NPC28227
Intermediate Similarity	0.8488	NPC320514
Intermediate Similarity	0.8488	NPC193347

Showing 1 to 10 of 200 entries

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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
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