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Bentoquatam

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bentoquatam
IUPAC Name: dioxosilane;oxo(oxoalumanyloxy)alumane;hydrate
Molecular Formula: Al2H2O6Si
SMILES: O.O=[Al]O[Al]=O.O=[Si]=O
Inchi: 1S/2Al.O2Si.H2O.3O/c;;1-3-2;;;;/h;;;1H2;;;
Inchi Key: SVPXDRXYRYOSEX-UHFFFAOYSA-N
Cas No: 1340-69-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 517273
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 71.64
Mass (g/mol) 179.925
Molar Refractivity 16.76
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 43.37
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) >1200
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP -11.15
XLOGP3 1.87
WLOGP 0.05
MLOGP 1.60
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.74
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.67
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.72
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -5.85
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.352
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.713
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