NPASS drugs

Drug Information

Drug ID:	NPD9732
Drug Name:	Calcium Phosphate, Dibasic
Molecular Formula:	Ca.H3O4P
Canonical SMILES:	[O-]P(=O)(O)[O-].[Ca+2]
Standard InCHI:	InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
Standard InCHIKey:	FUFJGUQYACFECW-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9732

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	30695
0.1-0.2	159
0.2-0.3	23
0.3-0.4	9
0.4-0.5	2
0.5-0.6	0
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 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	0.6	NPC117466
Remote Similarity	0.6	NPC317825

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	95.96
ALogP	-1.9004
MLogP	0.91
XLogP	-2.247
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	93.23
RO5 Violation	0