NPASS drugs

Drug Information

Drug ID:	NPD70
Drug Name:	Calcium Citrate
Molecular Formula:	2C6H8O7.3Ca
Canonical SMILES:	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Standard InCHI:	"InChI=1S/2C6H8O7.3Ca/c27-3(8)1-6(13,5(11)12)2-4(9)10;;;/h213H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6"
Standard InCHIKey:	FNAQSUUGMSOBHW-UHFFFAOYSA-H
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD70

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	194244
0.1-0.2	16672
0.2-0.3	672
0.3-0.4	120
0.4-0.5	21
0.5-0.6	5
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC328069
Remote Similarity	0.6842	NPC322109
Remote Similarity	0.6522	NPC313599
Remote Similarity	0.619	NPC323591
Remote Similarity	0.5652	NPC318989
Remote Similarity	0.5455	NPC298999
Remote Similarity	0.5417	NPC321847
Remote Similarity	0.5263	NPC325257
Remote Similarity	0.5263	NPC320703

Drug Structure

NPD70 OpenBabel08201723032D 31 26 0 0 0 0 0 0 0 0999 V2000 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9641 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -1.2679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7321 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 -0.7495 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 5.7321 -6.5000 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 7.7321 -6.5000 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 5.9641 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 26 31 1 0 0 0 0 M CHG 8 8 -1 10 -1 12 -1 21 -1 23 -1 25 -1 27 2 28 2 M CHG 1 29 2 M END $$$$

External Identifiers

TTD
DrugBank	DB11093
ChEMBL	CHEMBL2106123
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number	813-94-5

Drug Properties

Molecular Weight	189
ALogP	-3.4284
MLogP	1.35
XLogP	-3.69
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	140.62
RO5 Violation	0