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Titanium dioxide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Titanium dioxide
IUPAC Name: dioxotitanium
Molecular Formula: TiO2
SMILES: O=[Ti]=O
Inchi: 1S/2O.Ti
Inchi Key: GWEVSGVZZGPLCZ-UHFFFAOYSA-N
Cas No: 13463-67-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 2
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 26042
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 79.87
Mass (g/mol) 79.938
Molar Refractivity 1.37
Net Charge
HBD 2
HBA 10
Rt Bonds 0
Rings
TPSA 34.14
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) 1855
Boiling Point (°C@760.00mm Hg) 2500-3000
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -40.57
XLOGP3 -5.88
WLOGP -4.74
MLOGP -1.79
ESOL Log S 2.54
ESOL Solubility (mg/ml) 115000
ESOL Solubility (mol/l) 349
ESOL Class: esol_class Highly soluble
Ali Log S 3.16
Ali Solubility (mg/ml) 480000
Ali Solubility (mol/l) 1450
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 11200
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) -12.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.455
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.297
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