Compound information
- Natural Products
- ZC1662432
- Molecular Formula
- C10H8ClF4NO
- Molecular Weight
- 269.023054436 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8ClF4NO/c1-5(11)9(17)16-8-4-6(10(13,14)15)2-3-7(8)12/h2-5H,1H3,(H,16,17)/t5-/m0/s1
- InChI Key
- VAUNUFDBLKIRHM-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccc1F
- Source
- ZINC000062657255
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 | 3.473 |
| LogS | -4.042 | LogD | 3.503 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.3 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.97 | Caco-2 | -4.65 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.102 | PPB | 83.457 |
| VD | 6.177 | Fu | 1.557 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.566 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.409 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.698 | CYP2E1 substrate | 0.549 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.136 | CL | 12.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.929 | Rat Oral Acute Toxicity | 0.32 |
| FDAMDD | 0.527 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.241 |
| Eye Irritation | 0.11 | Respiratory Toxicity | 0.762 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.455 | IGC50 | 3.624 |
| LC50FM | 4.88 | LC50DM | 7.466 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.681 | NR-Aromatase | 0.156 |
| NR-ER | 0.343 | NR-ER-LBD | 0.478 |
| NR-PPAR-gamma | 0.78 | SR-ARE | 0.264 |
| SR-ATAD5 | 0.439 | SR-HSE | 0.113 |
| SR-MMP | 0.076 | SR-p53 | 0.715 |
Similar covalent drugs
No similar covalent drugs found for this compound.