Compound information
- Natural Products
- ZC1649223
- Molecular Formula
- C10H9ClF3NO
- Molecular Weight
- 251.032476248 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H9ClF3NO/c1-6(11)9(16)15-8-4-2-7(3-5-8)10(12,13)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1
- InChI Key
- FPRVGJQLWPFYOU-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(C(F)(F)F)cc1
- Source
- ZINC000003887329
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.361 |
| LogS | -3.847 | LogD | 3.525 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.339 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.983 | Caco-2 | -4.663 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.211 | PPB | 77.805 |
| VD | 3.836 | Fu | 1.536 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.573 |
| CYP2A6 substrate | 0.788 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.428 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.445 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.699 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.138 | CL | 13.666 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.083 | Rat Oral Acute Toxicity | 0.242 |
| FDAMDD | 0.292 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.758 |
| Eye Irritation | 0.638 | Respiratory Toxicity | 0.658 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.014 | IGC50 | 3.397 |
| LC50FM | 4.688 | LC50DM | 6.882 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.83 | NR-Aromatase | 0.147 |
| NR-ER | 0.456 | NR-ER-LBD | 0.496 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.214 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.158 |
| SR-MMP | 0.354 | SR-p53 | 0.8 |
Similar covalent drugs
No similar covalent drugs found for this compound.