Compound information
- Natural Products
- ZC769827
- Molecular Formula
- C13H11N3O2
- Molecular Weight
- 241.085126592 g/mol
- Structure
-
- IUPAC Name
- N-(4-pyridazin-3-yloxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H11N3O2/c1-2-12(17)15-10-5-7-11(8-6-10)18-13-4-3-9-14-16-13/h2-9H,1H2,(H,15,17)
- InChI Key
- BSLUNFLTHUNIPQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cccnn2)cc1
- Source
- ZINC001120553496
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 | 1.54 |
| LogS | -3.097 | LogD | 1.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.059 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.246 | Caco-2 | -4.5 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 77.988 |
| VD | 0.557 | Fu | 1.278 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.647 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.517 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.534 | CYP2E1 substrate | 0.663 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.867 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.583 | CL | 6.981 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.078 | Rat Oral Acute Toxicity | 0.33 |
| FDAMDD | 0.422 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.163 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.902 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.702 | IGC50 | 3.9 |
| LC50FM | 4.716 | LC50DM | 5.292 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.403 | NR-Aromatase | 0.147 |
| NR-ER | 0.723 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.303 |
| SR-MMP | 0.27 | SR-p53 | 0.725 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.