NPASS drugs

Drug Information

Drug ID:	NPD9752
Drug Name:
Molecular Formula:	CH3O4PS
Canonical SMILES:	OC(=O)P(=S)(O)O
Standard InCHI:	InChI=1S/CH3O4PS/c2-1(3)6(4,5)7/h(H,2,3)(H2,4,5,7)
Standard InCHIKey:	OSIAURSWRZARKZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9752

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	27841
0.1-0.2	2882
0.2-0.3	145
0.3-0.4	17
0.4-0.5	3
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8125	NPC117466
Remote Similarity	0.5714	NPC327795

Drug Structure

External Identifiers

TTD	DNC000234
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	451471
ChEBI
CAS Number

Drug Properties

Molecular Weight	141.95
ALogP	0.4417
MLogP	0.91
XLogP	-0.176
HDA	4
HBD	3
Rotatable Bonds	4
TPSA	119.66
RO5 Violation	0