Compound information
- Natural Products
- ZC1662901
- Molecular Formula
- C10H9ClF3NO2
- Molecular Weight
- 267.027390868 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- YVFWBXRZKCHTLV-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1
- Source
- ZINC000002550107
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 | 3.834 |
| LogS | -3.945 | LogD | 3.494 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.005 |
| HIA | 0.971 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.691 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 85.904 |
| VD | 2.552 | Fu | 1.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.613 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.829 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.136 |
| CYP2D6 substrate | 0.727 | CYP2E1 substrate | 0.993 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.279 | CL | 12.374 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.656 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.356 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.087 |
| Eye Irritation | 0.158 | Respiratory Toxicity | 0.319 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.053 | IGC50 | 3.706 |
| LC50FM | 4.983 | LC50DM | 7.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.326 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.47 | NR-Aromatase | 0.252 |
| NR-ER | 0.44 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.457 | SR-ARE | 0.26 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.062 |
| SR-MMP | 0.033 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.