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2-(Ethoxymethyl)phenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-(Ethoxymethyl)phenol
IUPAC Name: 2-(ethoxymethyl)phenol
Molecular Formula: C9H12O2
SMILES: CCOCC1=CC=CC=C1O
Inchi: 1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
Inchi Key: GNNUWFUVNWRCEO-UHFFFAOYSA-N
Cas No: 20920-83-6

Functional Group

Ethers
Phenol

Drug Likeness

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

Cross References

PubChem: 3486665
Zinc: ZINC5334404
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.19
Mass (g/mol) 152.084
Molar Refractivity 43.26
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 111.00 to 113.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP 1.929
iLOGP 1.97
XLOGP3 1.45
WLOGP 2.28
MLOGP 0.82
ESOL Log S -1.84
ESOL Solubility (mg/ml) 2.22
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -1.69
Ali Solubility (mg/ml) 3.11
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.77
Silicos-IT Solubility (mg/ml) 0.26
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) -6.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.095
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.525
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