Compound information
- Natural Products
- ZC402982
- Molecular Formula
- C10H9F3N2O
- Molecular Weight
- 230.066697568 g/mol
- Structure
-
- IUPAC Name
- N-[[6-(trifluoromethyl)-3-pyridyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C10H9F3N2O/c1-2-9(16)15-6-7-3-4-8(14-5-7)10(11,12)13/h2-5H,1,6H2,(H,15,16)
- InChI Key
- MLFVDPCGCJYZCP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(F)(F)F)nc1
- Source
- ZINC000704298831
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 1.458 |
| LogS | -2.789 | LogD | 1.79 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.977 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.944 | Caco-2 | -4.539 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 66.792 |
| VD | 1.225 | Fu | 0.812 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.953 | CYP1A2 substrate | 0.559 |
| CYP2A6 substrate | 0.536 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.527 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.18 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.565 | CYP2E1 substrate | 0.452 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.845 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.3 | CL | 7.715 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.317 |
| FDAMDD | 0.697 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.885 | Respiratory Toxicity | 0.457 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.705 | IGC50 | 3.168 |
| LC50FM | 3.1 | LC50DM | 4.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.006 | NR-Aromatase | 0.051 |
| NR-ER | 0.26 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.743 | SR-ARE | 0.344 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.102 |
| SR-MMP | 0.012 | SR-p53 | 0.262 |
Similar covalent drugs
No similar covalent drugs found for this compound.