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4,4-Dimethoxy-2-butanone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4,4-Dimethoxy-2-butanone
IUPAC Name: 4,4-dimethoxybutan-2-one
Molecular Formula: C6H12O3
SMILES: CC(=O)CC(OC)OC
Inchi: 1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
Inchi Key: PJCCSZUMZMCWSX-UHFFFAOYSA-N
Cas No: 5436-21-5

Functional Group

Ethers
Ketones

Drug Likeness

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

Cross References

PubChem: 228548
Zinc: ZINC1583673
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 132.079
Molar Refractivity 33.33
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -83
Boiling Point (°C@760.00mm Hg) 178.00 
Vapor Pressure (mmHg@25.00 °C) 1.351
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.584
iLOGP 1.76
XLOGP3 -0.25
WLOGP 0.58
MLOGP -0.01
ESOL Log S -0.24
ESOL Solubility (mg/ml) 76.4
ESOL Solubility (mol/l) 0.578
ESOL Class: esol_class Very soluble
Ali Log S -0.04
Ali Solubility (mg/ml) 121
Ali Solubility (mol/l) 0.92
Ali Class Very soluble
Silicos-IT LogSw -0.89
Silicos-IT Solubility (mg/ml) 17
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.11
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.565
Carcinogenicity (Binary) 0
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