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3-Methoxyphenol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Methoxyphenol
IUPAC Name: 3-methoxyphenol
Molecular Formula: C7H8O2
SMILES: COC1=CC=CC(=C1)O
Inchi: 1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
Inchi Key: ASHGTJPOSUFTGB-UHFFFAOYSA-N
Cas No: 150-19-6

Functional Group

Alcohols
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 9007
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.14
Mass (g/mol) 124.052
Molar Refractivity 34.96
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 29.46
Hetero Atoms
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 243.00 to 244.00
Vapor Pressure (mmHg@25.00 °C) 0.02
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP
iLOGP 1.55
XLOGP3 1.34
WLOGP 1.40
MLOGP 1.15
ESOL Log S -1.88
ESOL Solubility (mg/ml) 1.63
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 3.42
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 1.54
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) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.551
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.664
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 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0