Compound information
- Natural Products
- ZC2780329
- Molecular Formula
- C20H15NO
- Molecular Weight
- 285.1153641 g/mol
- Structure
-
- IUPAC Name
- (Z)-3-(2-methoxy-1-naphthyl)-2-phenyl-prop-2-enenitrile
- InChI
- InChI=1S/C20H15NO/c1-22-20-12-11-16-9-5-6-10-18(16)19(20)13-17(14-21)15-7-3-2-4-8-15/h2-13H,1H3/b17-13+
- InChI Key
- NZRMNVVPUINCDO-GHRIWEEISA-N
- SMILES
- COc1ccc2ccccc2c1/C=C(\C#N)c1ccccc1
- Source
- ZINC000004007028
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 33.02 Å2 | LogP | 5.17 |
| LogS | -5.583 | LogD | 4.789 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.611 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.888 | Caco-2 | -4.515 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.234 | PPB | 96.848 |
| VD | 0.888 | Fu | 1.576 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.784 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.716 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 11.011 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.08 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.656 | Skin Sensitization | 0.831 |
| Carcinogenicity | 0.307 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.294 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.273 | IGC50 | 4.758 |
| LC50FM | 5.977 | LC50DM | 6.451 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.415 |
| NR-AhR | 0.867 | NR-Aromatase | 0.067 |
| NR-ER | 0.379 | NR-ER-LBD | 0.4 |
| NR-PPAR-gamma | 0.67 | SR-ARE | 0.606 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.27 |
| SR-MMP | 0.535 | SR-p53 | 0.774 |
Similar covalent drugs
No similar covalent drugs found for this compound.