Compound information
- Natural Products
- ZC770411
- Molecular Formula
- C13H11N3O2
- Molecular Weight
- 241.085126592 g/mol
- Structure
-
- IUPAC Name
- N-(4-pyrimidin-4-yloxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H11N3O2/c1-2-12(17)16-10-3-5-11(6-4-10)18-13-7-8-14-9-15-13/h2-9H,1H2,(H,16,17)
- InChI Key
- NVDXALIJJXLPMD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccncn2)cc1
- Source
- ZINC001776003418
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 | 1.634 |
| LogS | -3.093 | LogD | 1.604 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.072 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.661 | Caco-2 | -4.585 |
| MDCK | -4.867 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 79.383 |
| VD | 0.575 | Fu | 0.955 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.311 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.278 |
| CYP2C9 substrate | 0.075 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.421 | CYP2E1 substrate | 0.643 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.871 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.621 | CL | 11.204 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.44 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.33 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.877 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.761 | IGC50 | 3.717 |
| LC50FM | 4.47 | LC50DM | 4.768 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.155 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.441 | NR-Aromatase | 0.322 |
| NR-ER | 0.72 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.827 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.715 | SR-HSE | 0.403 |
| SR-MMP | 0.152 | SR-p53 | 0.76 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.