NPASS drugs

Drug Information

Drug ID:	NPD9294
Drug Name:	Benzyl Alcohol
Molecular Formula:	C7H8O
Canonical SMILES:	OCc1ccccc1
Standard InCHI:	InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Standard InCHIKey:	WVDDGKGOMKODPV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9294

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	120
0.1-0.2	1106
0.2-0.3	3430
0.3-0.4	10340
0.4-0.5	9099
0.5-0.6	5187
0.6-0.7	1273
0.7-0.8	284
0.8-0.85	32
0.85-0.9	10
0.9-0.95	8
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	NPC66655
High Similarity	0.9467	NPC117180
High Similarity	0.9342	NPC329319
High Similarity	0.9342	NPC99394
High Similarity	0.9342	NPC87299
High Similarity	0.9342	NPC103326
High Similarity	0.9221	NPC172984
High Similarity	0.9103	NPC304538
High Similarity	0.9041	NPC108218
High Similarity	0.8875	NPC93843

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001703
DrugBank	DB06770
ChEMBL	CHEMBL720
IUPHAR/BPS
PharmaGKB	PA448594
KEGG Drug	D00077
PubChem CID	244
ChEBI	17987
CAS Number	100-51-6

Drug Properties

Molecular Weight	108.06
ALogP	-0.4487
MLogP	2.12
XLogP	2.409
HDA	1
HBD	1
Rotatable Bonds	2
TPSA	20.23
RO5 Violation	0