Compound information
- Natural Products
- ZC770120
- Molecular Formula
- C13H11N3O
- Molecular Weight
- 225.090211972 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyrimidin-5-ylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H11N3O/c1-2-13(17)16-12-5-3-4-10(6-12)11-7-14-9-15-8-11/h2-9H,1H2,(H,16,17)
- InChI Key
- FFEHAKKNFSCDQH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(-c2cncnc2)c1
- Source
- ZINC001776003191
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.88 Å2 | LogP | 1.679 |
| LogS | -3.094 | LogD | 1.415 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.115 | Pgp substrate | 0.102 |
| HIA | 0.961 | F20 % | 0.986 |
| F30 % | 0.344 | Caco-2 | -4.674 |
| MDCK | -4.992 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.805 | PPB | 80.943 |
| VD | 0.475 | Fu | 0.497 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.501 | CYP2B6 substrate | 0.788 |
| CYP2C19 inhibitor | 0.508 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.441 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.805 |
| CYP2D6 substrate | 0.428 | CYP2E1 substrate | 0.678 |
| CYP3A4 inhibitor | 0.983 | CYP3A4 substrate | 0.931 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.635 | CL | 12.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.094 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.72 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.776 | Respiratory Toxicity | 0.719 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.726 | IGC50 | 3.523 |
| LC50FM | 4.326 | LC50DM | 4.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.602 | NR-Aromatase | 0.228 |
| NR-ER | 0.615 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.736 | SR-HSE | 0.405 |
| SR-MMP | 0.084 | SR-p53 | 0.71 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.