Compound information
- Natural Products
- ZC770196
- Molecular Formula
- C13H11N3O2
- Molecular Weight
- 241.085126592 g/mol
- Structure
-
- IUPAC Name
- N-(4-pyrimidin-2-yloxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H11N3O2/c1-2-12(17)16-10-4-6-11(7-5-10)18-13-14-8-3-9-15-13/h2-9H,1H2,(H,16,17)
- InChI Key
- GPJHREPMEUKXDR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ncccn2)cc1
- Source
- ZINC001775999270
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 | 1.732 |
| LogS | -2.625 | LogD | 1.538 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.16 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.734 | Caco-2 | -4.42 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 78.832 |
| VD | 0.595 | Fu | 0.925 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.269 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 0.054 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.406 | CYP2E1 substrate | 0.612 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.483 | CL | 8.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.298 |
| FDAMDD | 0.253 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.89 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.614 | IGC50 | 3.376 |
| LC50FM | 4.159 | LC50DM | 4.713 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.55 | NR-Aromatase | 0.082 |
| NR-ER | 0.7 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.709 | SR-HSE | 0.367 |
| SR-MMP | 0.167 | SR-p53 | 0.785 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.