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1,4-Dimethoxybenzene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,4-Dimethoxybenzene
IUPAC Name: 1,4-dimethoxybenzene
Molecular Formula: C8H10O2
SMILES: COC1=CC=C(C=C1)OC
Inchi: 1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
Inchi Key: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Cas No: 150-78-7

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 9016
Zinc: ZINC388747
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.16
Mass (g/mol) 138.068
Molar Refractivity 39.43
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 56.00 to 60.00
Boiling Point (°C@760.00mm Hg) 210.00 to 213.00  
Vapor Pressure (mmHg@25.00 °C) 0.25
Vapor Density (Air =1) 4.8
Fraction Csp3 0.25
LogP 1.704
iLOGP 2.16
XLOGP3 2.04
WLOGP 1.70
MLOGP 1.48
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.702
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 1.22
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.62
Silicos-IT Solubility (mg/ml) 0.33
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) -5.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.723
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.01
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