Compound information
- Natural Products
- ZC1333262
- Molecular Formula
- C16H12O2
- Molecular Weight
- 236.083729624 g/mol
- Structure
-
- IUPAC Name
- 4-[(E)-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-OWOJBTEDSA-N
- SMILES
- O=Cc1ccc(/C=C/c2ccc(C=O)cc2)cc1
- Source
- ZINC000033847575
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 | 3.522 |
| LogS | -5.697 | LogD | 2.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.96 | Caco-2 | -4.915 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.386 | PPB | 47.016 |
| VD | 0.659 | Fu | 1.802 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.399 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.745 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.42 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.796 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.654 | CYP2E1 substrate | 0.564 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.743 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 7.286 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.261 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.683 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.882 | Eye Corrosion | 0.04 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.389 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.625 | IGC50 | 4.549 |
| LC50FM | 5.85 | LC50DM | 5.695 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.347 | NR-AR-LBD | 0.44 |
| NR-AhR | 0.067 | NR-Aromatase | 0.32 |
| NR-ER | 0.949 | NR-ER-LBD | 0.739 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.923 |
| SR-ATAD5 | 0.944 | SR-HSE | 0.107 |
| SR-MMP | 0.157 | SR-p53 | 0.81 |
Similar covalent drugs
No similar covalent drugs found for this compound.