NPASS drugs

Drug Information

Drug ID:	NPD8581
Drug Name:	Fomepizole
Molecular Formula:	C4H6N2
Canonical SMILES:	Cc1c[nH]nc1
Standard InCHI:	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
Standard InCHIKey:	RIKMMFOAQPJVMX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8581

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	8142
0.1-0.2	19916
0.2-0.3	2502
0.3-0.4	319
0.4-0.5	8
0.5-0.6	1
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	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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC15826
Remote Similarity	0.6495	NPC321915

Drug Structure

External Identifiers

TTD	DAP000568
DrugBank	DB01213
ChEMBL	CHEMBL1308
IUPHAR/BPS
PharmaGKB	PA449697
KEGG Drug	D00707
PubChem CID	3406
ChEBI	5141
CAS Number	7554-65-6

Drug Properties

Molecular Weight	82.05
ALogP	0.2216
MLogP	1.68
XLogP	0.733
HDA	2
HBD	1
Rotatable Bonds	1
TPSA	28.68
RO5 Violation	0