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1,1-Dimethoxyethane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,1-Dimethoxyethane
IUPAC Name: 1,1-dimethoxyethane
Molecular Formula: C4H10O2
SMILES: CC(OC)OC
Inchi: 1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
Inchi Key: SPEUIVXLLWOEMJ-UHFFFAOYSA-N
Cas No: 534-15-6

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: 10795
Zinc: ZINC2034885
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.12
Mass (g/mol) 90.068
Molar Refractivity 23.51
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -113.20  
Boiling Point (°C@760.00mm Hg) 64.00 to 65.00
Vapor Pressure (mmHg@25.00 °C) 171
Vapor Density (Air =1) 3.1
Fraction Csp3 1.00
LogP 0.625
iLOGP 1.71
XLOGP3 0.46
WLOGP 0.63
MLOGP 0.22
ESOL Log S -0.56
ESOL Solubility (mg/ml) 25
ESOL Solubility (mol/l) 0.278
ESOL Class: esol_class Very soluble
Ali Log S -0.42
Ali Solubility (mg/ml) 34.6
Ali Solubility (mol/l) 0.38
Ali Class Very soluble
Silicos-IT LogSw -0.47
Silicos-IT Solubility (mg/ml) 30.3
Silicos-IT Solubility (mol/l) 0.34
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.318
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.974
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