Compound information
- Natural Products
- ZC1731438
- Molecular Formula
- C16H16N2O2
- Molecular Weight
- 268.121177752 g/mol
- Structure
-
- IUPAC Name
- N-[5-(6-methoxy-3-pyridyl)-2-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H16N2O2/c1-4-15(19)18-14-9-12(6-5-11(14)2)13-7-8-16(20-3)17-10-13/h4-10H,1H2,2-3H3,(H,18,19)
- InChI Key
- JGXWNECDBDQKAQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(-c2ccc(OC)nc2)ccc1C
- Source
- ZINC001335299749
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| 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 | 3.413 |
| LogS | -3.732 | LogD | 3.292 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.903 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.545 | Caco-2 | -4.703 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.487 | PPB | 99.738 |
| VD | 0.692 | Fu | 1.661 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.4 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.595 |
| CYP3A4 inhibitor | 0.141 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.239 | CL | 8.877 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.22 |
| Mutagenicity | 0.607 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.501 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.273 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.312 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.774 | IGC50 | 3.952 |
| LC50FM | 5.695 | LC50DM | 5.478 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.433 | NR-AR-LBD | 0.451 |
| NR-AhR | 0.674 | NR-Aromatase | 0.097 |
| NR-ER | 0.77 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.797 | SR-HSE | 0.374 |
| SR-MMP | 0.478 | SR-p53 | 0.821 |
Similar covalent drugs
No similar covalent drugs found for this compound.