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Calcium citrate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Calcium citrate
IUPAC Name: tricalcium;2-hydroxypropane-1,2,3-tricarboxylate
Molecular Formula: C12H10Ca3O14
SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Inchi: 1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
Inchi Key: FNAQSUUGMSOBHW-UHFFFAOYSA-H
Cas No: 813-94-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 13136
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 498.43
Mass (g/mol) 497.895
Molar Refractivity 63.29
Net Charge
HBD 2
HBA 14
Rt Bonds 10
Rings
TPSA 281.24
Hetero Atoms
Heavy Atoms 29
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 309.00 to 310.00
Vapor Pressure (mmHg@25.00 °C) 0.000057
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -77.70
XLOGP3 -3.73
WLOGP -10.51
MLOGP -2.77
ESOL Log S 0.08
ESOL Solubility (mg/ml) 599
ESOL Solubility (mol/l) 1.2
ESOL Class: esol_class Highly soluble
Ali Log S -1.59
Ali Solubility (mg/ml) 12.9
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw 1.71
Silicos-IT Solubility (mg/ml) 25700
Silicos-IT Solubility (mol/l) 51.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.99
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.236
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.712
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0