Compound information
- Natural Products
- ZC2073944
- Molecular Formula
- C10H9ClF3NOS
- Molecular Weight
- 283.004547248 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
- InChI
- InChI=1S/C10H9ClF3NOS/c1-6(11)9(16)15-7-2-4-8(5-3-7)17-10(12,13)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1
- InChI Key
- WSAZPHMMLRGLDR-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(SC(F)(F)F)cc1
- Source
- ZINC000004290634
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 4.001 |
| LogS | -3.56 | LogD | 3.531 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.974 | Caco-2 | -4.641 |
| MDCK | -4.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.484 | PPB | 77.86 |
| VD | 2.769 | Fu | 1.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.618 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.682 | CYP2C19 substrate | 0.971 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.514 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.901 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 11.546 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.421 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.668 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.157 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.542 |
| Eye Irritation | 0.434 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.529 | IGC50 | 3.624 |
| LC50FM | 5.533 | LC50DM | 7.254 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.478 | NR-Aromatase | 0.159 |
| NR-ER | 0.383 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.628 | SR-ARE | 0.098 |
| SR-ATAD5 | 0.481 | SR-HSE | 0.286 |
| SR-MMP | 0.26 | SR-p53 | 0.835 |
Similar covalent drugs
No similar covalent drugs found for this compound.