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2-Methoxy-4-methylphenol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

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.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: 2-Methoxy-4-methylphenol
IUPAC Name: 2-methoxy-4-methylphenol
Molecular Formula: C8H10O2
SMILES: CC1=CC(=C(C=C1)O)OC
Inchi: 1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
Inchi Key: PETRWTHZSKVLRE-UHFFFAOYSA-N
Cas No: 93-51-6

Functional Group

Alcohols
Ethers
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7144
Zinc: ZINC3875629
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.16
Mass (g/mol) 138.068
Molar Refractivity 39.92
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 5
Boiling Point (°C@760.00mm Hg) 221.00 to 222.00
Vapor Pressure (mmHg@25.00 °C) 0.078
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.709
iLOGP 1.94
XLOGP3 1.56
WLOGP 1.71
MLOGP 1.48
ESOL Log S -2.06
ESOL Solubility (mg/ml) 1.21
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.79
Ali Solubility (mg/ml) 2.25
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.68
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) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.825
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.744
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