Compound information
- Natural Products
- ZC734079
- Molecular Formula
- C11H13NO
- Molecular Weight
- 175.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(2-ethylphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO/c1-3-9-7-5-6-8-10(9)12-11(13)4-2/h4-8H,2-3H2,1H3,(H,12,13)
- InChI Key
- IILVREDLWCGIKN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1CC
- Source
- ZINC000034091131
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 | 2.505 |
| LogS | -2.972 | LogD | 2.456 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.519 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.794 | Caco-2 | -4.475 |
| MDCK | -4.565 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 92.545 |
| VD | 0.589 | Fu | 1.09 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.352 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.34 | CYP2E1 substrate | 0.775 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.869 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.605 | CL | 9.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.751 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.194 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.167 | Eye Corrosion | 0.48 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.183 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.798 | IGC50 | 3.146 |
| LC50FM | 4.267 | LC50DM | 4.017 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.69 | NR-Aromatase | 0.065 |
| NR-ER | 0.381 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.741 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.529 | SR-HSE | 0.192 |
| SR-MMP | 0.091 | SR-p53 | 0.554 |
Similar covalent drugs
No similar covalent drugs found for this compound.