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Methional diethyl acetal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methional diethyl acetal
IUPAC Name: 1,1-diethoxy-3-methylsulfanylpropane
Molecular Formula: C8H18O2S
SMILES: CCOC(CCSC)OCC
Inchi: 1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3
Inchi Key: FKAZTVDSOBDTFU-UHFFFAOYSA-N
Cas No: 16630-61-8

Functional Group

Ethers
Sulfides

Drug Likeness

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

Cross References

PubChem: 85521
Zinc: ZINC5650711
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.29
Mass (g/mol) 178.103
Molar Refractivity 50.33
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 43.76
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 229.00 to 231.00
Vapor Pressure (mmHg@25.00 °C) 0.099
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.139
iLOGP 2.60
XLOGP3 1.83
WLOGP 2.14
MLOGP 1.70
ESOL Log S -1.64
ESOL Solubility (mg/ml) 4.12
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -2.37
Ali Solubility (mg/ml) 0.76
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.30
Silicos-IT Solubility (mg/ml) 0.9
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.618
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.863
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