NPASS drugs

Drug Information

Drug ID:	NPD9276
Drug Name:	Sodium Aminosalicylate
Molecular Formula:	C7H7NO3.Na
Canonical SMILES:	Nc1ccc(c(c1)[O-])C(=O)O.[Na+]
Standard InCHI:	"InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1"
Standard InCHIKey:	FVVDKUPCWXUVNP-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9276

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	185580
0.1-0.2	24670
0.2-0.3	1360
0.3-0.4	109
0.4-0.5	16
0.5-0.6	3
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	0.5667	NPC150323
Remote Similarity	0.5667	NPC608486
Remote Similarity	0.5312	NPC162970

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	152.03
ALogP	-1.7838
MLogP	1.79
XLogP	1.023
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	86.38
RO5 Violation	0