NPASS drugs

Drug Information

Drug ID:	NPD9396
Drug Name:	Betahistine
Molecular Formula:	C8H12N2
Canonical SMILES:	CNCCc1ccccn1
Standard InCHI:	"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3"
Standard InCHIKey:	UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9396

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	196844
0.1-0.2	14368
0.2-0.3	460
0.3-0.4	43
0.4-0.5	23
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.5172	NPC156768
Remote Similarity	0.5172	NPC79072

Drug Structure

External Identifiers

TTD
DrugBank	DB06698
ChEMBL	CHEMBL24441
IUPHAR/BPS
PharmaGKB	PA165958372
KEGG Drug	D07522
PubChem CID	0
ChEBI	35677
CAS Number	5638-76-6

Drug Properties

Molecular Weight	136.1
ALogP	-0.5945
MLogP	2.12
XLogP	1.446
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	24.92
RO5 Violation	0