Compound information
- Natural Products
- ZC2362382
- Molecular Formula
- C20H14O3
- Molecular Weight
- 302.094294308 g/mol
- Structure
-
- IUPAC Name
- (2-formylphenyl) (E)-3-(1-naphthyl)prop-2-enoate
- InChI
- InChI=1S/C20H14O3/c21-14-17-7-2-4-11-19(17)23-20(22)13-12-16-9-5-8-15-6-1-3-10-18(15)16/h1-14H/b13-12+
- InChI Key
- PEYXTYPJKSNZKC-OUKQBFOZSA-N
- SMILES
- O=Cc1ccccc1OC(=O)/C=C/c1cccc2ccccc12
- Source
- ZINC000036636096
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 4.334 |
| LogS | -5.976 | LogD | 3.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.007 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.847 | Caco-2 | -4.704 |
| MDCK | -4.583 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.093 | PPB | 96.991 |
| VD | 0.178 | Fu | 2.186 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.773 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.6 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.901 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.457 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.734 | CL | 6.958 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.19 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.482 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.866 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.264 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.407 | IGC50 | 4.416 |
| LC50FM | 5.944 | LC50DM | 5.674 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.717 |
| NR-AhR | 0.792 | NR-Aromatase | 0.277 |
| NR-ER | 0.87 | NR-ER-LBD | 0.722 |
| NR-PPAR-gamma | 0.983 | SR-ARE | 0.774 |
| SR-ATAD5 | 0.908 | SR-HSE | 0.69 |
| SR-MMP | 0.904 | SR-p53 | 0.94 |
Similar covalent drugs
No similar covalent drugs found for this compound.