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Calcium sulfate

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 sulfate
IUPAC Name: calcium;sulfate
Molecular Formula: CaSO4
SMILES: [O-]S(=O)(=O)[O-].[Ca+2]
Inchi: 1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Inchi Key: OSGAYBCDTDRGGQ-UHFFFAOYSA-L
Cas No: 7778-18-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 24497
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.14
Mass (g/mol) 135.914
Molar Refractivity 10.52
Net Charge
HBD 5
HBA 6
Rt Bonds 0
Rings
TPSA 88.64
Hetero Atoms
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 1450.00 
Boiling Point (°C@760.00mm Hg) 330.00 
Vapor Pressure (mmHg@25.00 °C) 0.000034
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 0.52
XLOGP3 -2.84
WLOGP -3.22
MLOGP -2.75
ESOL Log S 0.90
ESOL Solubility (mg/ml) 1430
ESOL Solubility (mol/l) 7.91
ESOL Class: esol_class Highly soluble
Ali Log S 1.08
Ali Solubility (mg/ml) 2160
Ali Solubility (mol/l) 12
Ali Class Highly soluble
Silicos-IT LogSw 2.17
Silicos-IT Solubility (mg/ml) 26300
Silicos-IT Solubility (mol/l) 146
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.42
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.761
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.853
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