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2,4,6-Trichloroanisole

Odors

Receptor Interaction

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

General Information

Common Name: 2,4,6-Trichloroanisole
IUPAC Name: 1,3,5-trichloro-2-methoxybenzene
Molecular Formula: C7H5Cl3O
SMILES: COC1=C(C=C(C=C1Cl)Cl)Cl
Inchi: 1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
Inchi Key: WCVOGSZTONGSQY-UHFFFAOYSA-N
Cas No: 87-40-1

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: 6884
Zinc: ZINC56578
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 211.47
Mass (g/mol) 209.941
Molar Refractivity 47.96
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 9.23
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 61.5
Boiling Point (°C@760.00mm Hg) 241
Vapor Pressure (mmHg@25.00 °C) 0.023
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 3.655
iLOGP 2.50
XLOGP3 4.11
WLOGP 3.66
MLOGP 3.56
ESOL Log S -4.08
ESOL Solubility (mg/ml) 0.018
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.01
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.38
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.761
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.385
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0