Compound information
- Natural Products
- ZC394665
- Molecular Formula
- C13H16N2O2
- Molecular Weight
- 232.121177752 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(acetamidomethyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C13H16N2O2/c1-3-13(17)15-9-12-6-4-11(5-7-12)8-14-10(2)16/h3-7H,1,8-9H2,2H3,(H,14,16)(H,15,17)
- InChI Key
- KRLYRQBWOICUNP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(CNC(C)=O)cc1
- Source
- ZINC001336705538
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 0.57 |
| LogS | -3.191 | LogD | 0.718 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.99 |
| HIA | 0.776 | F20 % | 0.313 |
| F30 % | 0.003 | Caco-2 | -4.707 |
| MDCK | -4.788 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 82.544 |
| VD | 0.673 | Fu | 0.428 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.064 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.34 | CYP2B6 substrate | 0.484 |
| CYP2C19 inhibitor | 0.31 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.649 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.572 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.397 | CL | 4.316 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.327 |
| Mutagenicity | 0.176 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.347 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.083 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.541 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.052 | IGC50 | 2.831 |
| LC50FM | 2.973 | LC50DM | 2.063 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.223 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.186 |
| SR-ATAD5 | 0.358 | SR-HSE | 0.092 |
| SR-MMP | 0.008 | SR-p53 | 0.013 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.