NPASS drugs

Drug Information

Drug ID:	NPD9744
Drug Name:	Calcium Carbonate
Molecular Formula:	CH2O3.Ca
Canonical SMILES:	[O-]C(=O)[O-].[Ca+2]
Standard InCHI:	"InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2"
Standard InCHIKey:	VTYYLEPIZMXCLO-UHFFFAOYSA-L
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9744

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	203933
0.1-0.2	6919
0.2-0.3	755
0.3-0.4	105
0.4-0.5	16
0.5-0.6	1
0.6-0.7	2
0.7-0.8	1
0.8-0.85	1
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
Intermediate Similarity	0.8333	NPC145466
Intermediate Similarity	0.7143	NPC251720
Remote Similarity	0.625	NPC68874
Remote Similarity	0.625	NPC327795
Remote Similarity	0.5714	NPC317063

Drug Structure

External Identifiers

TTD
DrugBank	DB06724
ChEMBL	CHEMBL1200539
IUPHAR/BPS
PharmaGKB	PA448726
KEGG Drug	D00932
PubChem CID	0
ChEBI	3311
CAS Number	471-34-1

Drug Properties

Molecular Weight	59.98
ALogP	-1.1933
MLogP	1.24
XLogP	-1.192
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	63.19
RO5 Violation	0