Compound information
- Natural Products
- ZC1739986
- Molecular Formula
- C11H9Cl2F3N2O2
- Molecular Weight
- 327.999317548 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[(2-chloroacetyl)amino]-5-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C11H9Cl2F3N2O2/c12-4-9(19)17-7-1-6(11(14,15)16)2-8(3-7)18-10(20)5-13/h1-3H,4-5H2,(H,17,19)(H,18,20)
- InChI Key
- VISHKUDGGIBHNI-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(NC(=O)CCl)cc(C(F)(F)F)c1
- Source
- ZINC000000159628
Warheads
- Halohydrocarbon
-
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 2.897 |
| LogS | -3.95 | LogD | 2.917 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.189 | Pgp substrate | 0.007 |
| HIA | 0.957 | F20 % | 0.569 |
| F30 % | 0.87 | Caco-2 | -5.657 |
| MDCK | -4.832 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.921 | PPB | 95.762 |
| VD | 2.383 | Fu | 1.516 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.573 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.457 | CYP2C9 inhibitor | 0.779 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.841 |
| CYP2D6 substrate | 0.216 | CYP2E1 substrate | 0.324 |
| CYP3A4 inhibitor | 0.922 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.253 | CL | 13.355 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.542 | Rat Oral Acute Toxicity | 0.834 |
| FDAMDD | 0.373 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.12 | Eye Corrosion | 0.976 |
| Eye Irritation | 0.609 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.382 | IGC50 | 3.566 |
| LC50FM | 4.683 | LC50DM | 5.582 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.246 | NR-AR-LBD | 0.664 |
| NR-AhR | 0.9 | NR-Aromatase | 0.305 |
| NR-ER | 0.654 | NR-ER-LBD | 0.749 |
| NR-PPAR-gamma | 0.988 | SR-ARE | 0.996 |
| SR-ATAD5 | 0.937 | SR-HSE | 0.974 |
| SR-MMP | 0.962 | SR-p53 | 0.987 |
Similar covalent drugs
No similar covalent drugs found for this compound.