Compound information
- Natural Products
- ZC191034
- Molecular Formula
- C11H13NO
- Molecular Weight
- 175.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(p-tolylmethyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO/c1-3-11(13)12-8-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,12,13)
- InChI Key
- KMVFXRUAQUPAJQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C)cc1
- Source
- ZINC000036334134
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.944 |
| LogS | -3.045 | LogD | 2.124 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.994 |
| HIA | 0.963 | F20 % | 0.981 |
| F30 % | 0.269 | Caco-2 | -4.506 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 90.804 |
| VD | 0.413 | Fu | 0.549 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.895 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.582 | CYP2C19 substrate | 0.747 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.374 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.866 | CYP2E1 substrate | 0.745 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.382 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 8.058 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.811 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.307 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.504 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.432 | IGC50 | 3.344 |
| LC50FM | 3.702 | LC50DM | 3.949 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.069 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.004 | NR-Aromatase | 0.042 |
| NR-ER | 0.216 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.424 | SR-ARE | 0.326 |
| SR-ATAD5 | 0.416 | SR-HSE | 0.125 |
| SR-MMP | 0.011 | SR-p53 | 0.015 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.