Compound information
- Natural Products
- ZC770089
- Molecular Formula
- C13H11N3O2
- Molecular Weight
- 241.085126592 g/mol
- Structure
-
- IUPAC Name
- N-(2-phenoxypyrimidin-5-yl)prop-2-enamide
- InChI
- InChI=1S/C13H11N3O2/c1-2-12(17)16-10-8-14-13(15-9-10)18-11-6-4-3-5-7-11/h2-9H,1H2,(H,16,17)
- InChI Key
- RCBNQTCRKPCMGC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnc(Oc2ccccc2)nc1
- Source
- ZINC001776007297
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 2.484 |
| LogS | -2.972 | LogD | 2.445 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.146 |
| HIA | 0.961 | F20 % | 0.983 |
| F30 % | 0.527 | Caco-2 | -4.552 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 89.321 |
| VD | 0.763 | Fu | 1.265 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.664 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.179 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.166 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.253 | CYP2E1 substrate | 0.613 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.878 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 9.846 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.804 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.149 |
| FDAMDD | 0.202 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.752 | Respiratory Toxicity | 0.477 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.515 | IGC50 | 3.217 |
| LC50FM | 4.792 | LC50DM | 5.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.522 | NR-Aromatase | 0.04 |
| NR-ER | 0.744 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.799 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.728 | SR-HSE | 0.237 |
| SR-MMP | 0.554 | SR-p53 | 0.735 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.