Compound information
- Natural Products
- ZC1334404
- Molecular Formula
- C10H7ClF3NO
- Molecular Weight
- 249.016826184 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H7ClF3NO/c1-2-9(16)15-6-3-4-8(11)7(5-6)10(12,13)14/h2-5H,1H2,(H,15,16)
- InChI Key
- SRYBGQQAEATALZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000036334333
Warheads
- Acrylamide
-
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 | 3.639 |
| LogS | -4.029 | LogD | 3.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.08 | Pgp substrate | 0.022 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.957 | Caco-2 | -4.842 |
| MDCK | -4.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 97.445 |
| VD | 1.864 | Fu | 1.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.865 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.435 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.538 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.177 | CL | 11.886 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.141 |
| FDAMDD | 0.788 | Skin Sensitization | 0.264 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.278 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.783 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.445 | IGC50 | 3.976 |
| LC50FM | 5.459 | LC50DM | 6.957 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.751 | NR-Aromatase | 0.247 |
| NR-ER | 0.508 | NR-ER-LBD | 0.53 |
| NR-PPAR-gamma | 0.874 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.394 |
| SR-MMP | 0.843 | SR-p53 | 0.873 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.