Compound information
- Natural Products
- ZC397674
- Molecular Formula
- C13H16N2O2
- Molecular Weight
- 232.121177752 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[acetyl(methyl)amino]phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C13H16N2O2/c1-4-13(17)14-9-11-5-7-12(8-6-11)15(3)10(2)16/h4-8H,1,9H2,2-3H3,(H,14,17)
- InChI Key
- UJLRQSXCKBXXFJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(N(C)C(C)=O)cc1
- Source
- ZINC001262556565
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 0.671 |
| LogS | -2.692 | LogD | 0.889 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.982 |
| HIA | 0.959 | F20 % | 0.89 |
| F30 % | 0.202 | Caco-2 | -4.537 |
| MDCK | -4.789 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 81.037 |
| VD | 0.636 | Fu | 0.429 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.525 |
| CYP2C19 inhibitor | 0.244 | CYP2C19 substrate | 0.747 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.875 | CYP2E1 substrate | 0.546 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.848 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.502 | CL | 5.179 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.407 |
| Mutagenicity | 0.099 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.361 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.215 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.126 | IGC50 | 2.707 |
| LC50FM | 3.337 | LC50DM | 3.394 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.028 | NR-Aromatase | 0.035 |
| NR-ER | 0.38 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.627 | SR-ARE | 0.672 |
| SR-ATAD5 | 0.662 | SR-HSE | 0.114 |
| SR-MMP | 0.019 | SR-p53 | 0.44 |
Similar covalent drugs
No similar covalent drugs found for this compound.