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Tecnazene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tecnazene
IUPAC Name: 1,2,4,5-tetrachloro-3-nitrobenzene
Molecular Formula: C6HCl4NO2
SMILES: C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl
Inchi: 1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
Inchi Key: XQTLDIFVVHJORV-UHFFFAOYSA-N
Cas No: 117-18-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 8330
Zinc: ZINC1706140
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 260.89
Mass (g/mol) 258.876
Molar Refractivity 55.30
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 45.82
Hetero Atoms 7
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 99.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 4.208
iLOGP 1.60
XLOGP3 4.38
WLOGP 4.21
MLOGP 3.22
ESOL Log S -4.49
ESOL Solubility (mg/ml) 0.008
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.06
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.25
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) -4.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.699
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.961
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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