Compound information
- Natural Products
- ZC193817
- Molecular Formula
- C10H11NO2
- Molecular Weight
- 177.078978592 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C10H11NO2/c1-3-10(12)11-8-5-4-6-9(7-8)13-2/h3-7H,1H2,2H3,(H,11,12)
- InChI Key
- YDKJSAXEBRKYLM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(OC)c1
- Source
- ZINC000005662018
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 | 1.996 |
| LogS | -2.662 | LogD | 1.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.06 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.531 | Caco-2 | -4.463 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 86.095 |
| VD | 0.73 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.768 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.232 |
| CYP2C9 substrate | 0.12 | CYP2D6 inhibitor | 0.498 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 0.433 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.683 | CL | 11.615 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.286 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.184 | Eye Corrosion | 0.407 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.068 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.623 | IGC50 | 2.947 |
| LC50FM | 4.105 | LC50DM | 3.901 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.222 | NR-Aromatase | 0.063 |
| NR-ER | 0.468 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.621 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.13 |
| SR-MMP | 0.077 | SR-p53 | 0.55 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.