(2,4,5-Trichlorophenoxy)acetate
Common Name: | (2,4,5-Trichlorophenoxy)acetate |
IUPAC Name: | 2-(2,4,5-trichlorophenoxy)acetate |
Molecular Formula: | C8H4Cl3O3- |
SMILES: | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-] |
Inchi: | 1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1 |
Inchi Key: | SMYMJHWAQXWPDB-UHFFFAOYSA-M |
Cas No: | _ |
Name | Value |
Lipinski Violations | 1 |
Ghose Violations | 3 |
Veber Violations | 1 |
Egan Violations | 1 |
Muegge Violations | 1 |
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Name | Value |
Molecular Weight (g/mol) | 450.70 |
Mass (g/mol) | 252.923 |
Molar Refractivity | 144.72 |
Net Charge | |
HBD | |
HBA | 2 |
Rt Bonds | 14 |
Rings | |
TPSA | 34.14 |
Hetero Atoms | |
Heavy Atoms | 33 |
Aromatic Heavy Atoms | 6 |
Melting Point (°C) | |
Boiling Point (°C@760.00mm Hg) | |
Vapor Pressure (mmHg@25.00 °C) | |
Vapor Density (Air =1) | |
Fraction Csp3 | 0.61 |
LogP | |
iLOGP | 5.96 |
XLOGP3 | 10.91 |
WLOGP | 9.16 |
MLOGP | 5.64 |
ESOL Log S | -8.72 |
ESOL Solubility (mg/ml) | 0 |
ESOL Solubility (mol/l) | 0 |
ESOL Class: esol_class | Poorly soluble |
Ali Log S | -11.59 |
Ali Solubility (mg/ml) | 0 |
Ali Solubility (mol/l) | 0 |
Ali Class | Insoluble |
Silicos-IT LogSw | -9.73 |
Silicos-IT Solubility (mg/ml) | 0 |
Silicos-IT Solubility (mol/l) | 0 |
Silicos-IT Class | Poorly soluble |
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Name | Value |
GI Absorption | Low |
BBB Permeable | 0 |
PgP Substrate | 1 |
Log Kp (cm/s) | -1.30 |
Bioavailability Score | 0.55 |
Caco2 | 1 |
Human Intestinal Absorption | 1 |
Plasm Protein Binding | 0.95 |
CYP1A2 Inhibitor | 1 |
CYP2C19 Inhibitor | 0 |
CYP2C9 Inhibitor | 0 |
CYP2D6 inhibitor | 0 |
CYP3A4 inhibitor | 0 |
Ames mutagenesis | 0 |
Acute Oral Toxicity | 3.085 |
Carcinogenicity (Binary) | 0 |
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 | 1 |
BRCP inhibitor | 0 |
BSEP inhibitor | 0 |
OATP1B1 inhibitor | 1 |
OATP1B3 inhibitor | 1 |
OATP2B1 inhibitor | 0 |
OCT1 inhibitor | 0 |
OCT2 inhibitor | 0 |
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