Compound information
- Natural Products
- ZC783051
- Molecular Formula
- C15H12N2O2
- Molecular Weight
- 252.089877624 g/mol
- Structure
-
- IUPAC Name
- (Z)-2-cyano-3-(2-methoxy-1-naphthyl)prop-2-enamide
- InChI
- InChI=1S/C15H12N2O2/c1-19-14-7-6-10-4-2-3-5-12(10)13(14)8-11(9-16)15(17)18/h2-8H,1H3,(H2,17,18)/b11-8-
- InChI Key
- SXZSTGVBWDKKJO-FLIBITNWSA-N
- SMILES
- COc1ccc2ccccc2c1/C=C(/C#N)C(N)=O
- Source
- ZINC000033314504
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 76.11 Å2 | LogP | 2.734 |
| LogS | -3.58 | LogD | 2.637 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.97 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.954 | Caco-2 | -5.019 |
| MDCK | -5.01 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.43 | PPB | 79.53 |
| VD | 0.584 | Fu | 1.218 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.092 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.185 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.34 | CYP3A4 substrate | 0.614 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 9.795 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.998 | Rat Oral Acute Toxicity | 0.724 |
| FDAMDD | 0.222 | Skin Sensitization | 0.262 |
| Carcinogenicity | 0.425 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.231 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.822 | IGC50 | 2.672 |
| LC50FM | 3.859 | LC50DM | 5.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.388 |
| NR-AhR | 0.703 | NR-Aromatase | 0.027 |
| NR-ER | 0.137 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.612 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.505 | SR-HSE | 0.41 |
| SR-MMP | 0.098 | SR-p53 | 0.851 |
Similar covalent drugs
No similar covalent drugs found for this compound.