Compound information
- Natural Products
- ZC1070879
- Molecular Formula
- C12H15NO2
- Molecular Weight
- 205.11027872 g/mol
- Structure
-
- IUPAC Name
- N-(3-isopropoxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C12H15NO2/c1-4-12(14)13-10-6-5-7-11(8-10)15-9(2)3/h4-9H,1H2,2-3H3,(H,13,14)
- InChI Key
- VRQJZAJRFIBQLW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(OC(C)C)c1
- Source
- ZINC001336682551
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.786 |
| LogS | -3.4 | LogD | 3.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.144 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.59 | Caco-2 | -4.437 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 58.749 |
| VD | 1.257 | Fu | 1.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.649 |
| CYP2C9 substrate | 0.162 | CYP2D6 inhibitor | 0.227 |
| CYP2D6 substrate | 0.495 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.12 | CYP3A4 substrate | 0.921 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.597 | CL | 11.051 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.1 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.883 | IGC50 | 3.071 |
| LC50FM | 4.075 | LC50DM | 3.623 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.162 | NR-Aromatase | 0.115 |
| NR-ER | 0.487 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.723 | SR-ARE | 0.789 |
| SR-ATAD5 | 0.566 | SR-HSE | 0.165 |
| SR-MMP | 0.255 | SR-p53 | 0.651 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.