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1-Butoxy-1-ethoxyethane

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Butoxy-1-ethoxyethane
IUPAC Name: 1-(1-ethoxyethoxy)butane
Molecular Formula: C8H18O2
SMILES: CCCCOC(C)OCC
Inchi: 1S/C8H18O2/c1-4-6-7-10-8(3)9-5-2/h8H,4-7H2,1-3H3
Inchi Key: VULXTAWRXFGMKL-UHFFFAOYSA-N
Cas No: 57006-87-8

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 552119
Zinc: ZINC3130514
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.23
Mass (g/mol) 146.131
Molar Refractivity 42.74
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 148.00 
Vapor Pressure (mmHg@25.00 °C) 3.899
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.186
iLOGP 2.73
XLOGP3 2.08
WLOGP 2.19
MLOGP 1.70
ESOL Log S -1.66
ESOL Solubility (mg/ml) 3.19
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -2.10
Ali Solubility (mg/ml) 1.17
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 0.99
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) -5.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.609
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.463
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