Compound information
- Natural Products
- ZC1660397
- Molecular Formula
- C10H9ClF3NO2
- Molecular Weight
- 267.027390868 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
- InChI
- InChI=1S/C10H9ClF3NO2/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
- YVFWBXRZKCHTLV-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1
- Source
- ZINC000003108015
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 | 38.33 Å2 | LogP | 3.835 |
| LogS | -4.109 | LogD | 3.56 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.148 | Pgp substrate | 0.003 |
| HIA | 0.972 | F20 % | 0.99 |
| F30 % | 0.977 | Caco-2 | -4.777 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 82.687 |
| VD | 3.38 | Fu | 1.712 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.607 |
| CYP2A6 substrate | 0.891 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.534 | CYP2C19 substrate | 0.97 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.418 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.877 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.264 | CL | 13.125 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.52 | Rat Oral Acute Toxicity | 0.105 |
| FDAMDD | 0.299 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.168 | Eye Corrosion | 0.084 |
| Eye Irritation | 0.083 | Respiratory Toxicity | 0.487 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.507 | IGC50 | 3.658 |
| LC50FM | 4.974 | LC50DM | 7.558 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.365 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.727 | NR-Aromatase | 0.274 |
| NR-ER | 0.566 | NR-ER-LBD | 0.438 |
| NR-PPAR-gamma | 0.597 | SR-ARE | 0.233 |
| SR-ATAD5 | 0.508 | SR-HSE | 0.149 |
| SR-MMP | 0.111 | SR-p53 | 0.796 |
Similar covalent drugs
No similar covalent drugs found for this compound.