NPASS drugs

Drug Information

Drug ID:	NPD7375
Drug Name:	Mesna
Molecular Formula:	C2H6O3S2.Na
Canonical SMILES:	SCCS(=O)(=O)[O-].[Na+]
Standard InCHI:	"InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1"
Standard InCHIKey:	XOGTZOOQQBDUSI-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7375

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	184573
0.1-0.2	26015
0.2-0.3	1009
0.3-0.4	119
0.4-0.5	17
0.5-0.6	1
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	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	NPC325257
Remote Similarity	0.625	NPC320703
Remote Similarity	0.5263	NPC318721

Drug Structure

External Identifiers

TTD
DrugBank	DB09110
ChEMBL	CHEMBL1098319
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI	17905
CAS Number	3375-50-6

Drug Properties

Molecular Weight	140.97
ALogP	-0.6851
MLogP	1.13
XLogP	-0.23
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	104.38
RO5 Violation	0