NPASS drugs

Drug Information

Drug ID:	NPD8555
Drug Name:	Metformin
Molecular Formula:	C4H11N5
Canonical SMILES:	CN(C(=N)NC(=N)N)C
Standard InCHI:	InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
Standard InCHIKey:	XZWYZXLIPXDOLR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8555

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	27096
0.1-0.2	3395
0.2-0.3	295
0.3-0.4	70
0.4-0.5	19
0.5-0.6	13
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	NPC230775
Remote Similarity	0.6	NPC163099
Remote Similarity	0.5806	NPC73371

Drug Structure

External Identifiers

TTD	DAP000205; DIB014097
DrugBank	DB00331
ChEMBL	CHEMBL1431
IUPHAR/BPS	4779
PharmaGKB	PA450395
KEGG Drug	D04966
PubChem CID	4091
ChEBI	6801
CAS Number	657-24-9

Drug Properties

Molecular Weight	129.10
ALogP	-0.2231
MLogP	1.35
XLogP	0.558
HDA	5
HBD	4
Rotatable Bonds	6
TPSA	88.99
RO5 Violation	0