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Mirex

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Mirex
IUPAC Name: 1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane
Molecular Formula: C10Cl12
SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
Inchi: 1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
Inchi Key: GVYLCNUFSHDAAW-UHFFFAOYSA-N
Cas No: 2385-85-5 

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 0
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 16945
Zinc: ZINC8437692
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 545.54
Mass (g/mol) 539.626
Molar Refractivity 97.55
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 6
TPSA 0.00
Hetero Atoms 12
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) 485 (decomposes)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 6.223
iLOGP 3.21
XLOGP3 6.89
WLOGP 6.22
MLOGP 6.52
ESOL Log S -7.56
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -6.70
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -9.68
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.74
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.331
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.227
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
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 1
OCT2 inhibitor 0