Compound information
- Natural Products
- ZC191306
- Molecular Formula
- C10H11NO2
- Molecular Weight
- 177.078978592 g/mol
- Structure
-
- IUPAC Name
- N-(2-methoxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C10H11NO2/c1-3-10(12)11-8-6-4-5-7-9(8)13-2/h3-7H,1H2,2H3,(H,11,12)
- InChI Key
- UPONHMPNVZINND-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1OC
- Source
- ZINC000003195498
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.728 |
| LogS | -2.513 | LogD | 1.89 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.698 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.697 | Caco-2 | -4.433 |
| MDCK | -4.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 71.546 |
| VD | 0.547 | Fu | 0.868 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.53 |
| CYP2C19 inhibitor | 0.248 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.51 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.536 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 10.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.44 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.115 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.14 | Eye Corrosion | 0.415 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.533 | IGC50 | 2.912 |
| LC50FM | 3.898 | LC50DM | 3.793 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.691 | NR-Aromatase | 0.069 |
| NR-ER | 0.375 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.67 | SR-ARE | 0.823 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.181 |
| SR-MMP | 0.046 | SR-p53 | 0.68 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.