NPASS drugs

Drug Information

Drug ID:	NPD454
Drug Name:	Alclofenac
Molecular Formula:	C11H11ClO3
Canonical SMILES:	C=CCOc1ccc(cc1Cl)CC(=O)O
Standard InCHI:	"InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)"
Standard InCHIKey:	ARHWPKZXBHOEEE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD454

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	124699
0.1-0.2	84492
0.2-0.3	2466
0.3-0.4	68
0.4-0.5	14
0.5-0.6	1
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	0.5238	NPC116562

Drug Structure

External Identifiers

TTD	DIB013471
DrugBank	DB13167
ChEMBL	CHEMBL94081
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01252
PubChem CID	0
ChEBI	31183
CAS Number	22131-79-9

Drug Properties

Molecular Weight	226.04
ALogP	1.1043
MLogP	2.23
XLogP	2.292
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	46.53
RO5 Violation	0