Compound information
- Natural Products
- ZC2840146
- Molecular Formula
- C17H14Cl2N2O2
- Molecular Weight
- 348.043233048 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-chloro-5-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
- InChI
- InChI=1S/C17H14Cl2N2O2/c1-9-5-14-15(6-10(9)2)23-17(21-14)11-3-4-12(19)13(7-11)20-16(22)8-18/h3-7H,8H2,1-2H3,(H,20,22)
- InChI Key
- NETDLINSAAHGKU-UHFFFAOYSA-N
- SMILES
- Cc1cc2nc(-c3ccc(Cl)c(NC(=O)CCl)c3)oc2cc1C
- Source
- ZINC000216859112
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 4.429 |
| LogS | -6.524 | LogD | 3.806 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.986 |
| F30 % | 0.979 | Caco-2 | -4.822 |
| MDCK | -4.977 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.232 | PPB | 99.734 |
| VD | 2.003 | Fu | 2.053 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.868 | CYP1A2 substrate | 0.849 |
| CYP2A6 substrate | 0.668 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.71 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.756 |
| CYP2C9 substrate | 0.289 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.71 | CYP2E1 substrate | 0.307 |
| CYP3A4 inhibitor | 0.566 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.373 | CL | 5.362 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.153 | Hepatotoxicity | 0.8 |
| Mutagenicity | 0.254 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.239 | Skin Sensitization | 0.158 |
| Carcinogenicity | 0.366 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.692 | IGC50 | 4.657 |
| LC50FM | 5.421 | LC50DM | 4.817 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.909 |
| NR-AhR | 0.941 | NR-Aromatase | 0.91 |
| NR-ER | 0.759 | NR-ER-LBD | 0.753 |
| NR-PPAR-gamma | 0.982 | SR-ARE | 0.989 |
| SR-ATAD5 | 0.931 | SR-HSE | 0.949 |
| SR-MMP | 0.903 | SR-p53 | 0.971 |
Similar covalent drugs
No similar covalent drugs found for this compound.