Compound information
- Natural Products
- ZC190712
- Molecular Formula
- C10H9NO3
- Molecular Weight
- 191.058243148 g/mol
- Structure
-
- IUPAC Name
- N-(1,3-benzodioxol-5-yl)prop-2-enamide
- InChI
- InChI=1S/C10H9NO3/c1-2-10(12)11-7-3-4-8-9(5-7)14-6-13-8/h2-5H,1,6H2,(H,11,12)
- InChI Key
- WYNHSJXWXQHJNZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc2c(c1)OCO2
- Source
- ZINC000000176169
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.675 |
| LogS | -2.861 | LogD | 1.858 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.032 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.404 | Caco-2 | -4.53 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 72.664 |
| VD | 0.886 | Fu | 0.844 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.383 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.917 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.424 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.652 | CL | 16.075 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.124 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.934 | Eye Corrosion | 0.061 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.771 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.454 | IGC50 | 2.864 |
| LC50FM | 4.034 | LC50DM | 4.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.898 | NR-Aromatase | 0.041 |
| NR-ER | 0.606 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.697 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.76 |
| SR-MMP | 0.387 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.