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Chlorthal-dimethyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chlorthal-dimethyl
IUPAC Name: dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
Molecular Formula: C10H6Cl4O4
SMILES: COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl
Inchi: 1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
Inchi Key: NPOJQCVWMSKXDN-UHFFFAOYSA-N
Cas No: 1861-32-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 2943
Zinc: ZINC156678
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 331.96
Mass (g/mol) 329.902
Molar Refractivity 69.04
Net Charge
HBD
HBA 4
Rt Bonds 4
Rings 1
TPSA 52.60
Hetero Atoms 8
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 155
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 3.873
iLOGP 2.55
XLOGP3 4.28
WLOGP 3.87
MLOGP 4.00
ESOL Log S -4.58
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.10
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.99
Silicos-IT Solubility (mg/ml) 0
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) -5.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.837
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.888
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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