Compound information
- Natural Products
- ZC2840086
- Molecular Formula
- C17H14Cl2N2O2
- Molecular Weight
- 348.043233048 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
- InChI
- InChI=1S/C17H14Cl2N2O2/c1-2-10-3-6-15-14(7-10)21-17(23-15)11-4-5-12(19)13(8-11)20-16(22)9-18/h3-8H,2,9H2,1H3,(H,20,22)
- InChI Key
- RCGMBPOOFKPQJP-UHFFFAOYSA-N
- SMILES
- CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)CCl)c3)nc2c1
- Source
- ZINC000216859032
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 4.472 |
| LogS | -6.519 | LogD | 3.764 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.002 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.762 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.379 | PPB | 99.673 |
| VD | 2.52 | Fu | 2.177 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.913 | CYP1A2 substrate | 0.846 |
| CYP2A6 substrate | 0.5 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.897 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.73 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.546 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.387 | CL | 5.989 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.357 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.566 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.215 | Skin Sensitization | 0.048 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 4.642 |
| LC50FM | 5.22 | LC50DM | 4.712 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.317 | NR-AR-LBD | 0.892 |
| NR-AhR | 0.915 | NR-Aromatase | 0.867 |
| NR-ER | 0.771 | NR-ER-LBD | 0.785 |
| NR-PPAR-gamma | 0.985 | SR-ARE | 0.989 |
| SR-ATAD5 | 0.931 | SR-HSE | 0.95 |
| SR-MMP | 0.912 | SR-p53 | 0.968 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.