Compound information
- Natural Products
- ZC1071819
- Molecular Formula
- C10H8F3NO2
- Molecular Weight
- 231.050713156 g/mol
- Structure
-
- IUPAC Name
- N-[2-hydroxy-4-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO2/c1-2-9(16)14-7-4-3-6(5-8(7)15)10(11,12)13/h2-5,15H,1H2,(H,14,16)
- InChI Key
- VNHWCTQTNDLGDZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(F)(F)F)cc1O
- Source
- ZINC001772718337
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 | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 2.715 |
| LogS | -3.338 | LogD | 2.86 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.219 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.946 | Caco-2 | -4.691 |
| MDCK | -4.854 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.15 | PPB | 89.983 |
| VD | 1.88 | Fu | 1.37 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.192 |
| CYP2C9 substrate | 0.826 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.793 | CYP2E1 substrate | 0.873 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.9 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.408 | CL | 14.531 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.37 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.603 |
| FDAMDD | 0.735 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.291 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.789 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.735 | IGC50 | 3.889 |
| LC50FM | 4.514 | LC50DM | 6.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.802 | NR-Aromatase | 0.16 |
| NR-ER | 0.52 | NR-ER-LBD | 0.588 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.542 | SR-HSE | 0.72 |
| SR-MMP | 0.891 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.