NPASS drugs

Drug Information

Drug ID:	NPD1867
Drug Name:	Benoxaprofen
Molecular Formula:	C16H12ClNO3
Canonical SMILES:	OC(=O)C(c1ccc2c(c1)nc(o2)c1ccc(cc1)Cl)C
Standard InCHI:	"InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)"
Standard InCHIKey:	MITFXPHMIHQXPI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1867

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	131482
0.1-0.2	77096
0.2-0.3	3047
0.3-0.4	108
0.4-0.5	6
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	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	0.625	NPC480712

Drug Structure

NPD1867 OpenBabel08211701392D 22 24 0 0 1 0 0 0 0 0999 V2000 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000338
DrugBank	DB04812
ChEMBL	CHEMBL340978
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	39941
ChEBI	76114
CAS Number	51234-28-7

Drug Properties

Molecular Weight	301.05
ALogP	0.6452
MLogP	2.67
XLogP	3.891
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	63.33
RO5 Violation	0