Compound information
- Natural Products
- ZC1660236
- Molecular Formula
- C10H8ClF4NO
- Molecular Weight
- 269.023054436 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8ClF4NO/c1-5(11)9(17)16-8-4-6(10(13,14)15)2-3-7(8)12/h2-5H,1H3,(H,16,17)/t5-/m1/s1
- InChI Key
- VAUNUFDBLKIRHM-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccc1F
- Source
- ZINC000062657256
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.497 |
| LogS | -4.026 | LogD | 3.464 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.022 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.976 | Caco-2 | -4.695 |
| MDCK | -4.745 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.26 | PPB | 84.751 |
| VD | 4.813 | Fu | 1.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.629 | CYP2C9 inhibitor | 0.659 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.453 |
| CYP2D6 substrate | 0.484 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.228 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.128 | CL | 11.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.948 | Rat Oral Acute Toxicity | 0.314 |
| FDAMDD | 0.594 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.177 |
| Eye Irritation | 0.158 | Respiratory Toxicity | 0.737 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.846 | IGC50 | 3.573 |
| LC50FM | 4.82 | LC50DM | 7.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.408 | NR-Aromatase | 0.134 |
| NR-ER | 0.293 | NR-ER-LBD | 0.438 |
| NR-PPAR-gamma | 0.685 | SR-ARE | 0.291 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.054 |
| SR-MMP | 0.022 | SR-p53 | 0.534 |
Similar covalent drugs
No similar covalent drugs found for this compound.