Compound information
- Natural Products
- ZC284788
- Molecular Formula
- C11H11NO3
- Molecular Weight
- 205.073893212 g/mol
- Structure
-
- IUPAC Name
- N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C11H11NO3/c1-2-11(13)12-6-8-3-4-9-10(5-8)15-7-14-9/h2-5H,1,6-7H2,(H,12,13)
- InChI Key
- ZVYKKYQQXDWFSB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2c(c1)OCO2
- Source
- ZINC000035219957
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.179 |
| LogS | -3.013 | LogD | 1.637 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.507 |
| HIA | 0.962 | F20 % | 0.935 |
| F30 % | 0.059 | Caco-2 | -4.493 |
| MDCK | -4.563 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.916 | PPB | 90.477 |
| VD | 0.779 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.624 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.732 | CYP2C19 substrate | 0.836 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.257 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.949 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.866 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.734 | CL | 9.976 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.221 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.071 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.381 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.201 | IGC50 | 3.004 |
| LC50FM | 3.7 | LC50DM | 4.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.409 | NR-Aromatase | 0.029 |
| NR-ER | 0.24 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.371 | SR-ARE | 0.639 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.413 |
| SR-MMP | 0.125 | SR-p53 | 0.29 |
Similar covalent drugs
No similar covalent drugs found for this compound.