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Acetal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Acetal
IUPAC Name: 1,1-diethoxyethane
Molecular Formula: C6H14O2
SMILES: CCOC(C)OCC
Inchi: 1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
Inchi Key: DHKHKXVYLBGOIT-UHFFFAOYSA-N
Cas No: 105-57-7

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 7765
Zinc: ZINC404268
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.17
Mass (g/mol) 118.099
Molar Refractivity 33.13
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -100
Boiling Point (°C@760.00mm Hg) 102.00 to 104.00
Vapor Pressure (mmHg@25.00 °C) 27.6
Vapor Density (Air =1) 4.1
Fraction Csp3 1.00
LogP 1.405
iLOGP 2.31
XLOGP3 0.84
WLOGP 1.41
MLOGP 1.01
ESOL Log S -0.84
ESOL Solubility (mg/ml) 17.2
ESOL Solubility (mol/l) 0.145
ESOL Class: esol_class Very soluble
Ali Log S -0.81
Ali Solubility (mg/ml) 18.3
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -1.33
Silicos-IT Solubility (mg/ml) 5.54
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.193
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.434
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