Compound information
- Natural Products
- ZC2840021
- Molecular Formula
- C17H14Cl2N2O2
- Molecular Weight
- 348.043233048 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-chloro-3-(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)12-8-11(4-5-13(12)19)20-16(22)9-18/h3-8H,2,9H2,1H3,(H,20,22)
- InChI Key
- UVLOKQAFGPNYFZ-UHFFFAOYSA-N
- SMILES
- CCc1ccc2oc(-c3cc(NC(=O)CCl)ccc3Cl)nc2c1
- Source
- ZINC000216859377
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 | 4.404 |
| LogS | -6.645 | LogD | 3.611 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.863 |
| MDCK | -4.817 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.349 | PPB | 99.805 |
| VD | 1.814 | Fu | 2.145 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.869 | CYP1A2 substrate | 0.857 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.86 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.206 |
| CYP2D6 substrate | 0.694 | CYP2E1 substrate | 0.191 |
| CYP3A4 inhibitor | 0.704 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.361 | CL | 6.117 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.419 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.24 | Skin Sensitization | 0.122 |
| Carcinogenicity | 0.307 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.408 | IGC50 | 4.652 |
| LC50FM | 5.175 | LC50DM | 4.797 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.868 |
| NR-AhR | 0.95 | NR-Aromatase | 0.879 |
| NR-ER | 0.784 | NR-ER-LBD | 0.774 |
| NR-PPAR-gamma | 0.982 | SR-ARE | 0.99 |
| SR-ATAD5 | 0.933 | SR-HSE | 0.955 |
| SR-MMP | 0.946 | SR-p53 | 0.972 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.