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

2,3-Dimethoxytoluene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 2,3-Dimethoxytoluene
IUPAC Name: 1,2-dimethoxy-3-methylbenzene
Molecular Formula: C9H12O2
SMILES: CC1=C(C(=CC=C1)OC)OC
Inchi: 1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3
Inchi Key: WMXFNCKPYCAIQW-UHFFFAOYSA-N
Cas No: 4463-33-6

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 78215
Zinc: ZINC388105
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.19
Mass (g/mol) 152.084
Molar Refractivity 44.39
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 204.00 to 205.00
Vapor Pressure (mmHg@25.00 °C) 0.438
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.012
iLOGP 2.30
XLOGP3 2.10
WLOGP 2.01
MLOGP 1.80
ESOL Log S -2.38
ESOL Solubility (mg/ml) 0.637
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.12
Ali Solubility (mg/ml) 1.16
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.02
Silicos-IT Solubility (mg/ml) 0.14
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) -5.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.75
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.203
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