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1,1-Dibutoxyethane

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,1-Dibutoxyethane
IUPAC Name: 1-(1-butoxyethoxy)butane
Molecular Formula: C10H22O2
SMILES: CCCCOC(C)OCCCC
Inchi: 1S/C10H22O2/c1-4-6-8-11-10(3)12-9-7-5-2/h10H,4-9H2,1-3H3
Inchi Key: SWTCCCJQNPGXLQ-UHFFFAOYSA-N
Cas No: 871-22-7

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: 79117
Zinc: ZINC1680840
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.28
Mass (g/mol) 174.162
Molar Refractivity 52.35
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 191.00 to 193.00
Vapor Pressure (mmHg@25.00 °C) 0.68
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.966
iLOGP 3.26
XLOGP3 2.96
WLOGP 2.97
MLOGP 2.32
ESOL Log S -2.26
ESOL Solubility (mg/ml) 0.964
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.01
Ali Solubility (mg/ml) 0.17
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.00
Silicos-IT Solubility (mg/ml) 0.18
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) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.591
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.501
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