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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9294

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	160379
0.1-0.2	47788
0.2-0.3	3205
0.3-0.4	271
0.4-0.5	80
0.5-0.6	10
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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
High Similarity	1.0	NPC45255
High Similarity	1.0	NPC66655
High Similarity	1.0	NPC278112
High Similarity	1.0	NPC609586
Remote Similarity	0.6	NPC93843
Remote Similarity	0.5789	NPC506401
Remote Similarity	0.5714	NPC172984
Remote Similarity	0.5263	NPC103326
Remote Similarity	0.5263	NPC133050
Remote Similarity	0.5263	NPC99394
Remote Similarity	0.5263	NPC87299
Remote Similarity	0.5238	NPC300478
Remote Similarity	0.5238	NPC506562
Remote Similarity	0.5238	NPC524181
Remote Similarity	0.5238	NPC604454

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