Compound information
- Natural Products
- ZC2440154
- Molecular Formula
- C22H14O4
- Molecular Weight
- 342.089208928 g/mol
- Structure
-
- IUPAC Name
- 5-[4-(3,5-diformylphenyl)phenyl]benzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C22H14O4/c23-11-15-5-16(12-24)8-21(7-15)19-1-2-20(4-3-19)22-9-17(13-25)6-18(10-22)14-26/h1-14H
- InChI Key
- NGXJSBPRIWFZJI-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C=O)cc(-c2ccc(-c3cc(C=O)cc(C=O)c3)cc2)c1
- Source
- ZINC001911936404
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 4.268 |
| LogS | -5.713 | LogD | 2.619 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.022 |
| HIA | 0.958 | F20 % | 0.132 |
| F30 % | 0.157 | Caco-2 | -4.554 |
| MDCK | -6.039 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 62.655 |
| VD | 1.505 | Fu | 1.71 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.831 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.119 | CYP2B6 substrate | 0.368 |
| CYP2C19 inhibitor | 0.275 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.351 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.347 | CYP2E1 substrate | 0.485 |
| CYP3A4 inhibitor | 0.727 | CYP3A4 substrate | 0.776 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.405 | CL | 4.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.945 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.885 | Skin Sensitization | 0.898 |
| Carcinogenicity | 0.537 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.784 | Respiratory Toxicity | 0.42 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.531 | IGC50 | 5.25 |
| LC50FM | 3.627 | LC50DM | 2.898 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.88 | NR-AR-LBD | 0.738 |
| NR-AhR | 0.003 | NR-Aromatase | 0.065 |
| NR-ER | 0.874 | NR-ER-LBD | 0.831 |
| NR-PPAR-gamma | 0.964 | SR-ARE | 0.809 |
| SR-ATAD5 | 0.914 | SR-HSE | 0.084 |
| SR-MMP | 0.926 | SR-p53 | 0.884 |
Similar covalent drugs
No similar covalent drugs found for this compound.