Compound information
- Natural Products
- ZC391903
- Molecular Formula
- C12H12N2O2
- Molecular Weight
- 216.089877624 g/mol
- Structure
-
- IUPAC Name
- N-[2-(prop-2-enoylamino)phenyl]prop-2-enamide
- InChI
- InChI=1S/C12H12N2O2/c1-3-11(15)13-9-7-5-6-8-10(9)14-12(16)4-2/h3-8H,1-2H2,(H,13,15)(H,14,16)
- InChI Key
- GJTDQSDSKVMKCB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1NC(=O)C=C
- Source
- ZINC000034617983
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 1.434 |
| LogS | -3.442 | LogD | 1.549 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.85 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.166 | Caco-2 | -4.595 |
| MDCK | -4.64 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 68.834 |
| VD | 0.867 | Fu | 1.618 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.639 |
| CYP2A6 substrate | 0.643 | CYP2B6 substrate | 0.485 |
| CYP2C19 inhibitor | 0.415 | CYP2C19 substrate | 0.664 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.47 | CYP2E1 substrate | 0.808 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.504 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.45 | CL | 3.295 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.27 |
| FDAMDD | 0.276 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.067 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.734 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.964 | IGC50 | 3.137 |
| LC50FM | 4.775 | LC50DM | 4.298 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.436 | NR-Aromatase | 0.038 |
| NR-ER | 0.382 | NR-ER-LBD | 0.482 |
| NR-PPAR-gamma | 0.883 | SR-ARE | 0.953 |
| SR-ATAD5 | 0.758 | SR-HSE | 0.443 |
| SR-MMP | 0.147 | SR-p53 | 0.868 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.