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:	Pre-clinical
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2932

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	44681
0.1-0.2	156602
0.2-0.3	10339
0.3-0.4	102
0.4-0.5	11
0.5-0.6	5
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	0

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
Remote Similarity	0.5625	NPC190501
Remote Similarity	0.5625	NPC318552
Remote Similarity	0.5625	NPC144109
Remote Similarity	0.5625	NPC114161
Remote Similarity	0.5625	NPC611728

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	0
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