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Calcium lactate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Calcium lactate
IUPAC Name: calcium;2-hydroxypropanoate
Molecular Formula: C6H10CaO6
SMILES: CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
Inchi: 1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
Inchi Key: MKJXYGKVIBWPFZ-UHFFFAOYSA-L
Cas No: 814-80-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 13144
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.22
Mass (g/mol) 218.01
Molar Refractivity 35.05
Net Charge
HBD 2
HBA 6
Rt Bonds 2
Rings
TPSA 120.72
Hetero Atoms
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) > 120
Boiling Point (°C@760.00mm Hg) 227.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP
iLOGP -26.93
XLOGP3 -1.18
WLOGP -3.77
MLOGP -1.40
ESOL Log S -0.32
ESOL Solubility (mg/ml) 105
ESOL Solubility (mol/l) 0.481
ESOL Class: esol_class Very soluble
Ali Log S -0.86
Ali Solubility (mg/ml) 30
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw 0.98
Silicos-IT Solubility (mg/ml) 2100
Silicos-IT Solubility (mol/l) 9.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.47
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.331
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.071
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