Compound information
- Natural Products
- ZC1071405
- Molecular Formula
- C10H9F3N2O
- Molecular Weight
- 230.066697568 g/mol
- Structure
-
- IUPAC Name
- N-[5-methyl-6-(trifluoromethyl)-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C10H9F3N2O/c1-3-8(16)15-7-4-6(2)9(14-5-7)10(11,12)13/h3-5H,1H2,2H3,(H,15,16)
- InChI Key
- LPOKWXYDAYLHOD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnc(C(F)(F)F)c(C)c1
- Source
- ZINC001262556397
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 | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 2.688 |
| LogS | -3.237 | LogD | 2.77 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.033 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.976 | Caco-2 | -4.529 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.76 | PPB | 88.992 |
| VD | 0.932 | Fu | 1.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.556 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.837 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.315 | CL | 11.78 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.751 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.231 |
| FDAMDD | 0.753 | Skin Sensitization | 0.714 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.15 |
| Eye Irritation | 0.877 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.554 | IGC50 | 3.411 |
| LC50FM | 4.523 | LC50DM | 6.207 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.246 | NR-Aromatase | 0.141 |
| NR-ER | 0.356 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.817 | SR-ARE | 0.739 |
| SR-ATAD5 | 0.491 | SR-HSE | 0.217 |
| SR-MMP | 0.503 | SR-p53 | 0.831 |
Similar covalent drugs
No similar covalent drugs found for this compound.