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Calcium hydroxide

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 hydroxide
IUPAC Name: calcium;dihydroxide
Molecular Formula: CaH2O2
SMILES: [OH-].[OH-].[Ca+2]
Inchi: 1S/Ca.2H2O/h;2*1H2/q+2;;/p-2
Inchi Key: AXCZMVOFGPJBDE-UHFFFAOYSA-L
Cas No: 1305-62-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 6093208
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.14
Mass (g/mol) 73.968
Molar Refractivity 22.49
Net Charge
HBD 1
HBA 11
Rt Bonds 0
Rings
TPSA 88.64
Hetero Atoms
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 580
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -91.30
XLOGP3 -6.35
WLOGP -7.47
MLOGP -2.55
ESOL Log S 2.45
ESOL Solubility (mg/ml) 112000
ESOL Solubility (mol/l) 285
ESOL Class: esol_class Highly soluble
Ali Log S 3.34
Ali Solubility (mg/ml) 853000
Ali Solubility (mol/l) 2170
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 13300
Silicos-IT Solubility (mol/l) 33.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.031
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity -0.341
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