Compound information
- Natural Products
- ZC1332328
- Molecular Formula
- C16H12O2
- Molecular Weight
- 236.083729624 g/mol
- Structure
-
- IUPAC Name
- 4-[(Z)-2-(4-formylphenyl)vinyl]benzaldehyde
- InChI
- InChI=1S/C16H12O2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h1-12H/b2-1-
- InChI Key
- NCAJMNHLAZAVRZ-UPHRSURJSA-N
- SMILES
- O=Cc1ccc(/C=C\c2ccc(C=O)cc2)cc1
- Source
- ZINC000114628575
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.129 |
| LogS | -5.98 | LogD | 2.703 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.985 |
| F30 % | 0.652 | Caco-2 | -4.899 |
| MDCK | -4.811 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.943 | PPB | 50.973 |
| VD | 0.923 | Fu | 0.638 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.517 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.535 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.896 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.552 | CYP2E1 substrate | 0.763 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.447 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 10.381 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.261 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.515 | Skin Sensitization | 0.836 |
| Carcinogenicity | 0.931 | Eye Corrosion | 0.068 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.1 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.398 | IGC50 | 4.518 |
| LC50FM | 5.641 | LC50DM | 5.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.01 | NR-Aromatase | 0.045 |
| NR-ER | 0.24 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.219 | SR-ARE | 0.122 |
| SR-ATAD5 | 0.692 | SR-HSE | 0.047 |
| SR-MMP | 0.006 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.