NPASS drugs

Drug Information

Drug ID:	NPD9512
Drug Name:	Clavulanic Acid
Molecular Formula:	C8H9NO5
Canonical SMILES:	OC(=O)[C@@H]1N2[C@H](O/C/1=CCO)CC2=O
Standard InCHI:	InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
Standard InCHIKey:	HZZVJAQRINQKSD-PBFISZAISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9512

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	67
0.1-0.2	1504
0.2-0.3	20693
0.3-0.4	7506
0.4-0.5	1018
0.5-0.6	99
0.6-0.7	2
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	NPC264014
Remote Similarity	0.6699	NPC188785
Remote Similarity	0.6044	NPC326126
Remote Similarity	0.5962	NPC313265
Remote Similarity	0.5824	NPC97614
Remote Similarity	0.5818	NPC279833
Remote Similarity	0.5818	NPC173690
Remote Similarity	0.5818	NPC6271
Remote Similarity	0.5818	NPC80439
Remote Similarity	0.5766	NPC64168
Remote Similarity	0.57	NPC475975
Remote Similarity	0.5688	NPC475791
Remote Similarity	0.5688	NPC13175
Remote Similarity	0.5669	NPC120335
Remote Similarity	0.5652	NPC315199
Remote Similarity	0.5603	NPC59249

Drug Structure

External Identifiers

TTD	DAP000948
DrugBank	DB00766
ChEMBL	CHEMBL777
IUPHAR/BPS
PharmaGKB	PA164742987
KEGG Drug
PubChem CID	5280980
ChEBI	48947
CAS Number	58001-44-8

Drug Properties

Molecular Weight	199.05
ALogP	-1.4465
MLogP	1.68
XLogP	-1.519
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	87.07
RO5 Violation	0