Compound information
- Natural Products
- ZC396823
- Molecular Formula
- C13H13N3O
- Molecular Weight
- 227.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H13N3O/c1-2-13(17)15-9-11-3-5-12(6-4-11)16-8-7-14-10-16/h2-8,10H,1,9H2,(H,15,17)
- InChI Key
- UXAOCRAAGOIVSZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(-n2ccnc2)cc1
- Source
- ZINC001338390543
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 1.261 |
| LogS | -3.253 | LogD | 1.146 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.018 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.365 | Caco-2 | -4.559 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.531 | PPB | 74.187 |
| VD | 0.36 | Fu | 0.265 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.299 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.339 | CYP2D6 inhibitor | 0.444 |
| CYP2D6 substrate | 0.762 | CYP2E1 substrate | 0.436 |
| CYP3A4 inhibitor | 0.866 | CYP3A4 substrate | 0.83 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.586 | CL | 7.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.598 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.074 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.803 | Respiratory Toxicity | 0.31 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.9 | IGC50 | 2.909 |
| LC50FM | 3.305 | LC50DM | 3.637 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.097 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.066 | NR-Aromatase | 0.214 |
| NR-ER | 0.364 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.732 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.721 | SR-HSE | 0.294 |
| SR-MMP | 0.013 | SR-p53 | 0.263 |
Similar covalent drugs
No similar covalent drugs found for this compound.