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Calcium chlorate

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 chlorate
IUPAC Name: calcium;dichlorate
Molecular Formula: CaCl2O6
SMILES: [O-]Cl(=O)=O.[O-]Cl(=O)=O.[Ca+2]
Inchi: 1S/Ca.2ClHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2
Inchi Key: YALMXYPQBUJUME-UHFFFAOYSA-L
Cas No: 10137-74-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 24978
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.98
Mass (g/mol) 205.87
Molar Refractivity 15.82
Net Charge
HBD 5
HBA 6
Rt Bonds 0
Rings
TPSA 114.40
Hetero Atoms
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 340
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP
iLOGP -0.18
XLOGP3 -2.94
WLOGP -3.38
MLOGP -2.91
ESOL Log S 1.23
ESOL Solubility (mg/ml) 3030
ESOL Solubility (mol/l) 16.8
ESOL Class: esol_class Highly soluble
Ali Log S 1.02
Ali Solubility (mg/ml) 1870
Ali Solubility (mol/l) 10.4
Ali Class Highly soluble
Silicos-IT LogSw 2.45
Silicos-IT Solubility (mg/ml) 50500
Silicos-IT Solubility (mol/l) 281
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.637
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.07
Carcinogenicity (Binary) 1
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