Compound information
- Natural Products
- ZC1649466
- Molecular Formula
- C10H9ClF3NO
- Molecular Weight
- 251.032476248 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[3-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H9ClF3NO/c1-6(11)9(16)15-8-4-2-3-7(5-8)10(12,13)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1
- InChI Key
- USTQTYMWZUKPEI-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000003066208
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 | 3.4 |
| LogS | -3.807 | LogD | 3.552 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.294 | Pgp substrate | 0.005 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.977 | Caco-2 | -4.874 |
| MDCK | -4.79 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.14 | PPB | 82.71 |
| VD | 3.108 | Fu | 1.6 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.569 | CYP2C9 inhibitor | 0.754 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.183 |
| CYP2D6 substrate | 0.687 | CYP2E1 substrate | 0.747 |
| CYP3A4 inhibitor | 0.247 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.182 | CL | 13.197 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.118 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.425 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.576 |
| Eye Irritation | 0.608 | Respiratory Toxicity | 0.639 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.167 | IGC50 | 3.571 |
| LC50FM | 4.451 | LC50DM | 6.956 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.714 | NR-Aromatase | 0.127 |
| NR-ER | 0.378 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.661 | SR-ARE | 0.2 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.092 |
| SR-MMP | 0.248 | SR-p53 | 0.702 |
Similar covalent drugs
No similar covalent drugs found for this compound.