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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD70

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	741
0.1-0.2	7959
0.2-0.3	14184
0.3-0.4	6981
0.4-0.5	904
0.5-0.6	75
0.6-0.7	23
0.7-0.8	12
0.8-0.85	4
0.85-0.9	6
0.9-0.95	0
0.95-1	1

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9778	NPC293378
High Similarity	0.898	NPC65985
High Similarity	0.88	NPC6883
High Similarity	0.8627	NPC60830
High Similarity	0.8627	NPC68743
High Similarity	0.86	NPC323401
High Similarity	0.86	NPC19676
Intermediate Similarity	0.8462	NPC198377
Intermediate Similarity	0.8302	NPC61567
Intermediate Similarity	0.8148	NPC179624

Showing 1 to 10 of 63 entries

Previous1 2 3 4 5 6 7Next

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
ChEBI
CAS Number	813-94-5

Drug Properties

Molecular Weight	189.00
ALogP	-3.4284
MLogP	1.35
XLogP	-3.69
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	140.62
RO5 Violation	0