Compound information
- Natural Products
- ZC768374
- Molecular Formula
- C12H11NO2
- Molecular Weight
- 201.078978592 g/mol
- Structure
-
- IUPAC Name
- N-(benzofuran-5-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C12H11NO2/c1-2-12(14)13-8-9-3-4-11-10(7-9)5-6-15-11/h2-7H,1,8H2,(H,13,14)
- InChI Key
- VMIGNDRQAIKUKM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2occc2c1
- Source
- ZINC000863970829
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 42.24 Å2 | LogP | 2.111 |
| LogS | -3.432 | LogD | 2.392 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.735 |
| HIA | 0.963 | F20 % | 0.98 |
| F30 % | 0.11 | Caco-2 | -4.476 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.617 | PPB | 80.153 |
| VD | 0.864 | Fu | 0.397 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.816 |
| CYP2A6 substrate | 0.715 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.736 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.132 |
| CYP2C9 substrate | 0.775 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.917 |
| CYP3A4 inhibitor | 0.134 | CYP3A4 substrate | 0.92 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 7.368 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.709 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.186 |
| FDAMDD | 0.35 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.409 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.532 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.419 | IGC50 | 3.277 |
| LC50FM | 3.844 | LC50DM | 4.748 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.028 | NR-Aromatase | 0.038 |
| NR-ER | 0.245 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.747 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.598 | SR-HSE | 0.267 |
| SR-MMP | 0.018 | SR-p53 | 0.314 |
Similar covalent drugs
No similar covalent drugs found for this compound.