Compound information
- Natural Products
- ZC1084995
- Molecular Formula
- C10H8F3NO
- Molecular Weight
- 215.055798536 g/mol
- Structure
-
- IUPAC Name
- N-[3-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO/c1-2-9(15)14-8-5-3-4-7(6-8)10(11,12)13/h2-6H,1H2,(H,14,15)
- InChI Key
- AVBCENRBHWYZKE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000036334193
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.052 |
| LogS | -3.395 | LogD | 3.419 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.067 | Pgp substrate | 0.384 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.883 | Caco-2 | -4.657 |
| MDCK | -4.756 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.337 | PPB | 89.805 |
| VD | 0.998 | Fu | 1.351 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.861 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.966 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 0.502 | CYP2D6 inhibitor | 0.482 |
| CYP2D6 substrate | 0.798 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.223 | CL | 11.784 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.115 |
| FDAMDD | 0.688 | Skin Sensitization | 0.93 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.762 |
| Eye Irritation | 0.923 | Respiratory Toxicity | 0.297 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.191 | IGC50 | 3.591 |
| LC50FM | 4.578 | LC50DM | 6.039 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.386 | NR-Aromatase | 0.091 |
| NR-ER | 0.451 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.841 | SR-ARE | 0.807 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.139 |
| SR-MMP | 0.445 | SR-p53 | 0.829 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.