Compound information
- Natural Products
- ZC276091
- Molecular Formula
- C12H13NO3
- Molecular Weight
- 219.089543276 g/mol
- Structure
-
- IUPAC Name
- N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C12H13NO3/c1-2-12(14)13-8-9-3-4-10-11(7-9)16-6-5-15-10/h2-4,7H,1,5-6,8H2,(H,13,14)
- InChI Key
- QQADIYSKCOUFAT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2c(c1)OCCO2
- Source
- ZINC000040798311
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 1.044 |
| LogS | -3.261 | LogD | 1.762 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.976 |
| HIA | 0.962 | F20 % | 0.015 |
| F30 % | 0.0 | Caco-2 | -4.494 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.917 | PPB | 91.997 |
| VD | 1.175 | Fu | 0.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.445 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.78 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.318 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.807 | CYP2E1 substrate | 0.716 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.471 | CL | 9.804 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.113 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.639 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.479 | IGC50 | 2.791 |
| LC50FM | 3.343 | LC50DM | 3.958 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.171 | NR-Aromatase | 0.034 |
| NR-ER | 0.239 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.781 |
| SR-ATAD5 | 0.635 | SR-HSE | 0.424 |
| SR-MMP | 0.179 | SR-p53 | 0.457 |
Similar covalent drugs
No similar covalent drugs found for this compound.