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Ethoxybornane

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethoxybornane
IUPAC Name: 2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
Molecular Formula: C12H22O
SMILES: CCOC1CC2CCC1(C2(C)C)C
Inchi: 1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3
Inchi Key: FTRQTUIGTQZQBL-UHFFFAOYSA-N
Cas No: 1888-80-8

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 86848
Zinc: ZINC5650872
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.30
Mass (g/mol) 182.167
Molar Refractivity 56.13
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 205.00 to 206.00
Vapor Pressure (mmHg@25.00 °C) 0.349
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.238
iLOGP 3.01
XLOGP3 3.62
WLOGP 3.24
MLOGP 3.02
ESOL Log S -3.12
ESOL Solubility (mg/ml) 0.139
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.50
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.03
Silicos-IT Solubility (mg/ml) 0.17
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) -4.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.951
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.346
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