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4-Ethyl-2-methoxyphenol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

18682606

Yoshikawa K, Touhara K. Myr-Ric-8A enhances G(alpha15)-mediated Ca2+ response of vertebrate olfactory receptors. Chem Senses. 2009 Jan;34(1):15-23. doi: 10.1093/chemse/bjn047. 

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: 4-Ethyl-2-methoxyphenol
IUPAC Name: 4-ethyl-2-methoxyphenol
Molecular Formula: C9H12O2
SMILES: CCC1=CC(=C(C=C1)O)OC
Inchi: 1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
Inchi Key: CHWNEIVBYREQRF-UHFFFAOYSA-N
Cas No: 2785-89-9

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: 62465
Zinc: ZINC1631205
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.19
Mass (g/mol) 152.084
Molar Refractivity 44.73
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 13.00 to 15.00
Boiling Point (°C@760.00mm Hg) 235.00 to 236.00
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1) 5.2
Fraction Csp3 0.33
LogP 1.963
iLOGP 2.21
XLOGP3 2.00
WLOGP 1.96
MLOGP 1.80
ESOL Log S -2.32
ESOL Solubility (mg/ml) 0.736
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.25
Ali Solubility (mg/ml) 0.87
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.29
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) -5.81
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.705
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.433
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