NPASS drugs

Drug Information

Drug ID:	NPD1610
Drug Name:	Equol
Molecular Formula:	C15H14O3
Canonical SMILES:	Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O
Standard InCHI:	InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
Standard InCHIKey:	ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1610

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	249
0.1-0.2	1257
0.2-0.3	2642
0.3-0.4	8394
0.4-0.5	4899
0.5-0.6	2778
0.6-0.7	5277
0.7-0.8	4560
0.8-0.85	586
0.85-0.9	179
0.9-0.95	58
0.95-1	11

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	NPC193364
High Similarity	0.9655	NPC54972
High Similarity	0.9652	NPC8283
High Similarity	0.9652	NPC93398
High Similarity	0.9652	NPC258979
High Similarity	0.958	NPC283049
High Similarity	0.958	NPC230479
High Similarity	0.958	NPC50315
High Similarity	0.958	NPC262573
High Similarity	0.958	NPC471215

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	242.09
ALogP	-1.048
MLogP	2.78
XLogP	2.77
HDA	0
HBD	2
Rotatable Bonds	3
TPSA	49.69
RO5 Violation	0