OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

3-Methoxy-5-methylphenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Methoxy-5-methylphenol
IUPAC Name: 3-methoxy-5-methylphenol
Molecular Formula: C8H10O2
SMILES: CC1=CC(=CC(=C1)OC)O
Inchi: 1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
Inchi Key: NOTCZLKDULMKBR-UHFFFAOYSA-N
Cas No: 3209-13-0

Functional Group

Ethers
Phenol

Drug Likeness

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

Cross References

PubChem: 76674
Zinc: ZINC2522771
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)
Boiling Point (°C@760.00mm Hg) 254.00 to 255.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.709
iLOGP 1.80
XLOGP3 1.90
WLOGP 1.71
MLOGP 1.48
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.739
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.14
Ali Solubility (mg/ml) 1
Ali Solubility (mol/l) 0.01
Ali Class 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) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.802
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.031
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