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o-(Ethoxymethyl)anisole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: o-(Ethoxymethyl)anisole
IUPAC Name: 1-(ethoxymethyl)-2-methoxybenzene
Molecular Formula: C10H14O2
SMILES: CCOCC1=CC=CC=C1OC
Inchi: 1S/C10H14O2/c1-3-12-8-9-6-4-5-7-10(9)11-2/h4-7H,3,8H2,1-2H3
Inchi Key: DEYIKSBEIOIJCD-UHFFFAOYSA-N
Cas No: 64988-06-3

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 105179
Zinc: ZINC5859354
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.22
Mass (g/mol) 166.099
Molar Refractivity 48.60
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 212.93 
Vapor Pressure (mmHg@25.00 °C) 0.246
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.232
iLOGP 2.51
XLOGP3 2.03
WLOGP 2.08
MLOGP 1.83
ESOL Log S -2.26
ESOL Solubility (mg/ml) 0.923
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.05
Ali Solubility (mg/ml) 1.5
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.45
Silicos-IT Solubility (mg/ml) 0.06
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) -5.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.042
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.206
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