Compound information
- Natural Products
- ZC2421046
- Molecular Formula
- C18H14N2O2
- Molecular Weight
- 290.105527688 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-quinolyloxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H14N2O2/c1-2-18(21)20-13-7-9-14(10-8-13)22-17-11-12-19-16-6-4-3-5-15(16)17/h2-12H,1H2,(H,20,21)
- InChI Key
- TYLREJRLCFOIQT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccnc3ccccc23)cc1
- Source
- ZINC001335860681
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.645 |
| LogS | -4.737 | LogD | 3.568 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.392 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.645 | Caco-2 | -4.516 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.723 | PPB | 85.188 |
| VD | 0.376 | Fu | 1.73 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.771 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.065 | CYP2D6 inhibitor | 0.215 |
| CYP2D6 substrate | 0.802 | CYP2E1 substrate | 0.701 |
| CYP3A4 inhibitor | 0.1 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.455 | CL | 5.517 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.965 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.608 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.621 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.35 | Respiratory Toxicity | 0.825 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.828 | IGC50 | 4.682 |
| LC50FM | 5.759 | LC50DM | 5.184 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.873 | NR-Aromatase | 0.547 |
| NR-ER | 0.812 | NR-ER-LBD | 0.653 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.754 |
| SR-MMP | 0.901 | SR-p53 | 0.892 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.