Compound information
- Natural Products
- ZC1145057
- Molecular Formula
- C12H10ClF3N4O
- Molecular Weight
- 318.04952328 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C12H10ClF3N4O/c1-6-17-11(20-19-6)7-2-8(12(14,15)16)4-9(3-7)18-10(21)5-13/h2-4H,5H2,1H3,(H,18,21)(H,17,19,20)
- InChI Key
- ZOKXMSAKXDDHQX-UHFFFAOYSA-N
- SMILES
- Cc1nc(-c2cc(NC(=O)CCl)cc(C(F)(F)F)c2)n[nH]1
- Source
- ZINC001875378319
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 2.654 |
| LogS | -3.556 | LogD | 3.187 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.369 | Pgp substrate | 0.019 |
| HIA | 0.971 | F20 % | 0.938 |
| F30 % | 0.972 | Caco-2 | -5.828 |
| MDCK | -4.842 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.394 | PPB | 89.523 |
| VD | 1.812 | Fu | 1.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.929 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.466 | CYP2C9 inhibitor | 0.388 |
| CYP2C9 substrate | 0.081 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.205 | CYP2E1 substrate | 0.368 |
| CYP3A4 inhibitor | 0.733 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.192 | CL | 9.927 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.083 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.413 | Rat Oral Acute Toxicity | 0.926 |
| FDAMDD | 0.153 | Skin Sensitization | 0.152 |
| Carcinogenicity | 0.902 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.199 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.357 | IGC50 | 3.768 |
| LC50FM | 3.813 | LC50DM | 4.758 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.43 |
| NR-AhR | 0.595 | NR-Aromatase | 0.239 |
| NR-ER | 0.654 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.952 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.837 | SR-HSE | 0.735 |
| SR-MMP | 0.52 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.