Compound information
- Natural Products
- ZC1071306
- Molecular Formula
- C11H10F3NO
- Molecular Weight
- 229.0714486 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H10F3NO/c1-2-10(16)15-9-5-3-8(4-6-9)11(13,14)7-12/h2-6H,1,7H2,(H,15,16)
- InChI Key
- CKQJIHJESHVZQG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(F)(F)CF)cc1
- Source
- ZINC001875368250
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.939 |
| LogS | -3.59 | LogD | 2.746 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.428 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.859 | Caco-2 | -4.432 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.858 | PPB | 84.727 |
| VD | 1.307 | Fu | 1.24 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.589 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.737 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.149 |
| CYP2C9 substrate | 0.581 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.65 | CYP2E1 substrate | 0.826 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.157 | CL | 10.302 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.208 | Rat Oral Acute Toxicity | 0.798 |
| FDAMDD | 0.596 | Skin Sensitization | 0.967 |
| Carcinogenicity | 0.727 | Eye Corrosion | 0.49 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.826 | IGC50 | 3.398 |
| LC50FM | 4.687 | LC50DM | 5.539 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.46 | NR-Aromatase | 0.254 |
| NR-ER | 0.622 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.846 | SR-ARE | 0.779 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.279 |
| SR-MMP | 0.736 | SR-p53 | 0.843 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.