Compound information
- Natural Products
- ZC2075608
- Molecular Formula
- C9H6Cl2F3NO
- Molecular Weight
- 270.977853832 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H6Cl2F3NO/c10-4-8(16)15-7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2,(H,15,16)
- InChI Key
- YJUFYUGDUFBEDG-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(C(F)(F)F)ccc1Cl
- Source
- ZINC000000163395
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.252 |
| LogS | -3.547 | LogD | 3.21 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.494 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.669 |
| MDCK | -4.616 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.793 | PPB | 95.369 |
| VD | 7.038 | Fu | 1.694 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.429 |
| CYP2C9 substrate | 0.764 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.506 | CYP2E1 substrate | 0.821 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.159 | CL | 12.44 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.598 | Rat Oral Acute Toxicity | 0.689 |
| FDAMDD | 0.582 | Skin Sensitization | 0.721 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.975 |
| Eye Irritation | 0.197 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.574 | IGC50 | 4.292 |
| LC50FM | 4.656 | LC50DM | 6.167 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.453 |
| NR-AhR | 0.793 | NR-Aromatase | 0.231 |
| NR-ER | 0.533 | NR-ER-LBD | 0.625 |
| NR-PPAR-gamma | 0.952 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.724 | SR-HSE | 0.917 |
| SR-MMP | 0.334 | SR-p53 | 0.939 |
Similar covalent drugs
No similar covalent drugs found for this compound.