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1,1-Diethoxyheptane

Odors

Receptor Interaction

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

General Information

Common Name: 1,1-Diethoxyheptane
IUPAC Name: 1,1-diethoxyheptane
Molecular Formula: C11H24O2
SMILES: CCCCCCC(OCC)OCC
Inchi: 1S/C11H24O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h11H,4-10H2,1-3H3
Inchi Key: UGOCNHASEZIJFQ-UHFFFAOYSA-N
Cas No: 688-82-4

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 69644
Zinc: ZINC1845823
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 188.31
Mass (g/mol) 188.178
Molar Refractivity 57.16
Net Charge
HBD
HBA 2
Rt Bonds 9
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 205.00 to 206.00
Boiling Point (°C@760.00mm Hg) 0.336000 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.356
iLOGP 3.47
XLOGP3 3.70
WLOGP 3.36
MLOGP 2.61
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.339
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.78
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.41
Silicos-IT Solubility (mg/ml) 0.07
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.967
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.576
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