Compound information
- Natural Products
- ZC2074074
- Molecular Formula
- C10H8Cl2F3NO
- Molecular Weight
- 284.993503896 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8Cl2F3NO/c1-5(11)9(17)16-6-2-3-8(12)7(4-6)10(13,14)15/h2-5H,1H3,(H,16,17)/t5-/m0/s1
- InChI Key
- CVBXUJHXQAXTNE-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000003066211
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 3.881 |
| LogS | -4.411 | LogD | 3.647 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.317 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.975 | Caco-2 | -4.988 |
| MDCK | -4.822 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 94.26 |
| VD | 4.83 | Fu | 1.745 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.866 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.694 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.786 | CYP2E1 substrate | 0.758 |
| CYP3A4 inhibitor | 0.275 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.124 | CL | 12.719 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.322 | Rat Oral Acute Toxicity | 0.332 |
| FDAMDD | 0.558 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.187 |
| Eye Irritation | 0.246 | Respiratory Toxicity | 0.84 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.547 | IGC50 | 3.959 |
| LC50FM | 5.3 | LC50DM | 7.376 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.438 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.832 | NR-Aromatase | 0.293 |
| NR-ER | 0.436 | NR-ER-LBD | 0.517 |
| NR-PPAR-gamma | 0.734 | SR-ARE | 0.416 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.308 |
| SR-MMP | 0.724 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.