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2,6-Dimethoxyphenol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,6-Dimethoxyphenol
IUPAC Name: 2,6-dimethoxyphenol
Molecular Formula: C8H10O3
SMILES: COC1=C(C(=CC=C1)OC)O
Inchi: 1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
Inchi Key: KLIDCXVFHGNTTM-UHFFFAOYSA-N
Cas No: 91-10-1

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: 7041
Zinc: ZINC154666
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.16
Mass (g/mol) 154.063
Molar Refractivity 41.45
Net Charge
HBD 1
HBA 3
Rt Bonds 2
Rings 1
TPSA 38.69
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 54.00 to 57.00
Boiling Point (°C@760.00mm Hg) 260.00 to 261.00
Vapor Pressure (mmHg@25.00 °C) 0.00617
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.409
iLOGP 1.85
XLOGP3 1.15
WLOGP 1.41
MLOGP 0.87
ESOL Log S -1.79
ESOL Solubility (mg/ml) 2.49
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 4.27
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.06
Silicos-IT Solubility (mg/ml) 1.34
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.933
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.322
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