Compound information
- Natural Products
- ZC1661745
- Molecular Formula
- C10H8ClF4NO
- Molecular Weight
- 269.023054436 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8ClF4NO/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
- KGQVZESVGLLKAY-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
- Source
- ZINC000040713028
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 | 3.559 |
| LogS | -4.028 | LogD | 3.613 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.303 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.985 |
| F30 % | 0.976 | Caco-2 | -4.933 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.112 | PPB | 86.644 |
| VD | 4.539 | Fu | 1.587 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.744 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.632 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.792 | CYP2E1 substrate | 0.738 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.105 | CL | 13.116 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.77 | Rat Oral Acute Toxicity | 0.299 |
| FDAMDD | 0.593 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.352 |
| Eye Irritation | 0.483 | Respiratory Toxicity | 0.801 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.504 | IGC50 | 3.574 |
| LC50FM | 4.924 | LC50DM | 7.259 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.768 | NR-Aromatase | 0.193 |
| NR-ER | 0.401 | NR-ER-LBD | 0.445 |
| NR-PPAR-gamma | 0.711 | SR-ARE | 0.395 |
| SR-ATAD5 | 0.427 | SR-HSE | 0.131 |
| SR-MMP | 0.41 | SR-p53 | 0.77 |
Similar covalent drugs
No similar covalent drugs found for this compound.