Compound information
- Natural Products
- ZC771285
- Molecular Formula
- C12H11NO2
- Molecular Weight
- 201.078978592 g/mol
- Structure
-
- IUPAC Name
- N-(benzofuran-6-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C12H11NO2/c1-2-12(14)13-8-9-3-4-10-5-6-15-11(10)7-9/h2-7H,1,8H2,(H,13,14)
- InChI Key
- DFQLQUXHYUAKDS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2ccoc2c1
- Source
- ZINC000585140419
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 | 2.16 |
| LogS | -3.421 | LogD | 2.492 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.859 |
| HIA | 0.964 | F20 % | 0.974 |
| F30 % | 0.084 | Caco-2 | -4.519 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.665 | PPB | 78.795 |
| VD | 0.883 | Fu | 0.472 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.75 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.205 |
| CYP2C9 substrate | 0.861 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.898 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.518 | CL | 7.298 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.547 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.129 |
| FDAMDD | 0.314 | Skin Sensitization | 0.946 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.233 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.435 | IGC50 | 3.294 |
| LC50FM | 3.864 | LC50DM | 4.603 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.083 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.031 | NR-Aromatase | 0.037 |
| NR-ER | 0.26 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.261 |
| SR-MMP | 0.018 | SR-p53 | 0.305 |
Similar covalent drugs
No similar covalent drugs found for this compound.