Compound information
- Natural Products
- ZC401981
- Molecular Formula
- C12H14N2O2
- Molecular Weight
- 218.105527688 g/mol
- Structure
-
- IUPAC Name
- 3-[2-(prop-2-enoylamino)phenyl]propanamide
- InChI
- InChI=1S/C12H14N2O2/c1-2-12(16)14-10-6-4-3-5-9(10)7-8-11(13)15/h2-6H,1,7-8H2,(H2,13,15)(H,14,16)
- InChI Key
- MRRZWHYJFSNHCL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1CCC(N)=O
- Source
- ZINC001776003390
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.19 Å2 | LogP | 0.619 |
| LogS | -1.979 | LogD | 0.848 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.024 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.948 | Caco-2 | -5.013 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 73.488 |
| VD | 0.547 | Fu | 0.873 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.038 | CYP1A2 substrate | 0.461 |
| CYP2A6 substrate | 0.341 | CYP2B6 substrate | 0.417 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.544 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.208 | CYP2E1 substrate | 0.456 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.489 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 8.465 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.137 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.161 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.883 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.047 | IGC50 | 2.1 |
| LC50FM | 3.284 | LC50DM | 3.982 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.261 | NR-Aromatase | 0.032 |
| NR-ER | 0.316 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.124 |
| SR-MMP | 0.016 | SR-p53 | 0.547 |
Similar covalent drugs
No similar covalent drugs found for this compound.