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1,2-Dimethoxybenzene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,2-Dimethoxybenzene
IUPAC Name: 1,2-dimethoxybenzene
Molecular Formula: C8H10O2
SMILES: COC1=CC=CC=C1OC
Inchi: 1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
Inchi Key: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Cas No: 91-16-7

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: 7043
Zinc: ZINC388251
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) 22.5
Boiling Point (°C@760.00mm Hg) 206
Vapor Pressure (mmHg@25.00 °C) 0.47
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.704
iLOGP 2.07
XLOGP3 1.60
WLOGP 1.70
MLOGP 1.48
ESOL Log S -2.02
ESOL Solubility (mg/ml) 1.33
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -1.60
Ali Solubility (mg/ml) 3.48
Ali Solubility (mol/l) 0.03
Ali Class Very 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) -6.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.735
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.967
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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