NPASS drugs

Drug Information

Drug ID:	NPD2932
Drug Name:	Equilin
Molecular Formula:	C18H20O2
Canonical SMILES:	Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Standard InCHI:	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
Standard InCHIKey:	WKRLQDKEXYKHJB-HFTRVMKXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2932

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	188
0.1-0.2	1124
0.2-0.3	1528
0.3-0.4	4155
0.4-0.5	7512
0.5-0.6	7340
0.6-0.7	7416
0.7-0.8	1416
0.8-0.85	165
0.85-0.9	31
0.9-0.95	9
0.95-1	6

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	0.9823	NPC318552
High Similarity	0.9823	NPC190501
High Similarity	0.9561	NPC79933
High Similarity	0.9561	NPC31296
High Similarity	0.9561	NPC258366
High Similarity	0.9561	NPC473974
High Similarity	0.9397	NPC32322
High Similarity	0.9397	NPC259703
High Similarity	0.9244	NPC15127
High Similarity	0.9224	NPC42657

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Drug Structure

NPD2932 OpenBabel08211702562D 21 24 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -2.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -2.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -0.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8387 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8384 0.4837 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 5.0291 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -2.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 1 1 6 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB02187
ChEMBL	CHEMBL323533
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04041
PubChem CID
ChEBI	42309
CAS Number	474-86-2

Drug Properties

Molecular Weight	268.15
ALogP	0.4881
MLogP	3.22
XLogP	2.964
HDA	1
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0