NPASS drugs

Drug Information

Drug ID:	NPD9295
Drug Name:	Mequinol
Molecular Formula:	C7H8O2
Canonical SMILES:	COc1ccc(cc1)O
Standard InCHI:	InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Standard InCHIKey:	NWVVVBRKAWDGAB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9295

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	142
0.1-0.2	2342
0.2-0.3	7563
0.3-0.4	6529
0.4-0.5	4300
0.5-0.6	7336
0.6-0.7	2351
0.7-0.8	303
0.8-0.85	17
0.85-0.9	5
0.9-0.95	1
0.95-1	1

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	NPC157213
High Similarity	0.9286	NPC23837
High Similarity	0.8916	NPC124576
High Similarity	0.8817	NPC307039
High Similarity	0.8791	NPC16649
High Similarity	0.8791	NPC114325
High Similarity	0.8675	NPC65517
Intermediate Similarity	0.8384	NPC233320
Intermediate Similarity	0.8384	NPC124712
Intermediate Similarity	0.8333	NPC206876

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	6827
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	124.05
ALogP	-0.5121
MLogP	2.01
XLogP	1.389
HDA	0
HBD	1
Rotatable Bonds	3
TPSA	29.46
RO5 Violation	0