NPASS drugs

Drug Information

Drug ID:	NPD6051
Drug Name:	Ethynodiol Diacetate
Molecular Formula:	C24H32O4
Canonical SMILES:	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)OC(=O)C)OC(=O)C
Standard InCHI:	InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
Standard InCHIKey:	ONKUMRGIYFNPJW-KIEAKMPYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6051

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	145
0.1-0.2	916
0.2-0.3	3505
0.3-0.4	10924
0.4-0.5	5861
0.5-0.6	4914
0.6-0.7	3873
0.7-0.8	736
0.8-0.85	15
0.85-0.9	1
0.9-0.95	0
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	0.8736	NPC286153
Intermediate Similarity	0.8462	NPC177641
Intermediate Similarity	0.8444	NPC177141
Intermediate Similarity	0.8353	NPC153987
Intermediate Similarity	0.8353	NPC44083
Intermediate Similarity	0.8261	NPC234335
Intermediate Similarity	0.8242	NPC473647
Intermediate Similarity	0.8152	NPC273199
Intermediate Similarity	0.8132	NPC470613
Intermediate Similarity	0.8132	NPC473879

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Drug Structure

NPD6051 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.7252 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3811 -2.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -2.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -3.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -2.9267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3825 -1.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -1.4630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6915 -1.9514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8459 -1.4635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8456 -0.4879 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 5.9172 -1.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 -3.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 3 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 23 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 27 1 6 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 20 10 1 6 0 0 0 20 21 1 0 0 0 0 21 8 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 1 0 0 0 24 5 1 1 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000856
DrugBank	DB00823
ChEMBL	CHEMBL1200624
IUPHAR/BPS	7072
PharmaGKB	PA164749157
KEGG Drug	D01294
PubChem CID	9270
ChEBI	31580
CAS Number	297-76-7

Drug Properties

Molecular Weight	384.23
ALogP	1.2456
MLogP	3.66
XLogP	4.997
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	52.6
RO5 Violation	0