NPASS drugs

Drug Information

Drug ID:	NPD9768
Drug Name:
Molecular Formula:	CH6NO3P
Canonical SMILES:	NCP(=O)(O)O
Standard InCHI:	InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
Standard InCHIKey:	MGRVRXRGTBOSHW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9768

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	29511
0.1-0.2	1172
0.2-0.3	185
0.3-0.4	17
0.4-0.5	2
0.5-0.6	2
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 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
Remote Similarity	0.68	NPC258912
Remote Similarity	0.5652	NPC322707

Drug Structure

External Identifiers

TTD	DIB011609
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	14017
ChEBI
CAS Number

Drug Properties

Molecular Weight	111.01
ALogP	-1.2562
MLogP	1.02
XLogP	-2.451
HDA	4
HBD	3
Rotatable Bonds	4
TPSA	93.36
RO5 Violation	0