Compound information
- Natural Products
- ZC189081
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- N-[(4-methoxyphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C11H13NO2/c1-3-11(13)12-8-9-4-6-10(14-2)7-5-9/h3-7H,1,8H2,2H3,(H,12,13)
- InChI Key
- OZRCAHXQCJTFMS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(OC)cc1
- Source
- ZINC000036334216
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 1.474 |
| LogS | -2.824 | LogD | 1.642 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.944 |
| HIA | 0.962 | F20 % | 0.98 |
| F30 % | 0.111 | Caco-2 | -4.517 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.856 | PPB | 86.868 |
| VD | 0.624 | Fu | 0.508 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.956 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.489 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.719 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.788 |
| CYP3A4 inhibitor | 0.124 | CYP3A4 substrate | 0.195 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.602 | CL | 8.717 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.414 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.277 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.093 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.038 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.34 | IGC50 | 3.207 |
| LC50FM | 3.668 | LC50DM | 4.124 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.005 | NR-Aromatase | 0.037 |
| NR-ER | 0.246 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.389 | SR-ARE | 0.35 |
| SR-ATAD5 | 0.511 | SR-HSE | 0.103 |
| SR-MMP | 0.016 | SR-p53 | 0.029 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.