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Methyl tert-butyl ether

Odors

Receptor Interaction

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

General Information

Common Name: Methyl tert-butyl ether
IUPAC Name: 2-methoxy-2-methylpropane
Molecular Formula: C5H12O
SMILES: CC(C)(C)OC
Inchi: 1S/C5H12O/c1-5(2,3)6-4/h1-4H3
Inchi Key: BZLVMXJERCGZMT-UHFFFAOYSA-N
Cas No: 1634-04-4

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 15413
Zinc: ZINC967772
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 88.089
Molar Refractivity 27.27
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -109
Boiling Point (°C@760.00mm Hg) 55.20 
Vapor Pressure (mmHg@25.00 °C) 250
Vapor Density (Air =1) 3.1
Fraction Csp3 1.00
LogP 1.431
iLOGP 2.00
XLOGP3 0.94
WLOGP 1.43
MLOGP 1.16
ESOL Log S -0.91
ESOL Solubility (mg/ml) 10.8
ESOL Solubility (mol/l) 0.122
ESOL Class: esol_class Very soluble
Ali Log S -0.72
Ali Solubility (mg/ml) 16.8
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -1.12
Silicos-IT Solubility (mg/ml) 6.75
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.699
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.622
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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