NPASS drugs

Drug Information

Drug ID:	NPD4747
Drug Name:	Progesterone
Molecular Formula:	C21H30O2
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Standard InCHIKey:	RJKFOVLPORLFTN-LEKSSAKUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4747

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	100
0.1-0.2	1222
0.2-0.3	6146
0.3-0.4	11325
0.4-0.5	5135
0.5-0.6	4267
0.6-0.7	2009
0.7-0.8	529
0.8-0.85	96
0.85-0.9	36
0.9-0.95	12
0.95-1	13

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	NPC307176
High Similarity	0.9846	NPC139397
High Similarity	0.9701	NPC474228
High Similarity	0.9701	NPC303613
High Similarity	0.9697	NPC35734
High Similarity	0.9697	NPC159577
High Similarity	0.9697	NPC251929
High Similarity	0.9697	NPC282593
High Similarity	0.9697	NPC260040
High Similarity	0.9697	NPC265782

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Drug Structure

NPD4747 OpenBabel08211705272D 23 26 0 0 1 0 0 0 0 0999 V2000 -2.7893 3.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 2.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3579 1.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5182 0.4839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 0.4843 0.0000 C 0 0 1 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 -2.5184 1.4524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3211 3.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -1.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 0 0 0 0 15 23 2 0 0 0 0 16 5 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB005011; DAP000549
DrugBank	DB00396
ChEMBL	CHEMBL103
IUPHAR/BPS	2377
PharmaGKB	PA451123
KEGG Drug	D00066
PubChem CID	5994
ChEBI	17026
CAS Number	57-83-0

Drug Properties

Molecular Weight	314.22
ALogP	0.9172
MLogP	3.55
XLogP	4.826
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	34.14
RO5 Violation	0