NPASS drugs

Drug Information

Drug ID:	NPD1929
Drug Name:	Ketoprofen
Molecular Formula:	C16H14O3
Canonical SMILES:	OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
Standard InCHI:	"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)"
Standard InCHIKey:	DKYWVDODHFEZIM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1929

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	125419
0.1-0.2	81840
0.2-0.3	4315
0.3-0.4	149
0.4-0.5	14
0.5-0.6	0
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	2

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
High Similarity	1.0	NPC329556
High Similarity	1.0	NPC612048
Remote Similarity	0.6176	NPC322387

Drug Structure

External Identifiers

TTD	DAP000623
DrugBank	DB01009
ChEMBL	CHEMBL571
IUPHAR/BPS	4795
PharmaGKB	PA450149
KEGG Drug	D00132
PubChem CID	3825
ChEBI	6128
CAS Number	22071-15-4

Drug Properties

Molecular Weight	254.09
ALogP	-0.2088
MLogP	2.89
XLogP	4.988
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	54.37
RO5 Violation	0