Compound information
- Natural Products
- ZC1150927
- Molecular Formula
- C16H10O4
- Molecular Weight
- 266.0579088 g/mol
- Structure
-
- IUPAC Name
- 5-(3,5-diformylphenyl)benzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C16H10O4/c17-7-11-1-12(8-18)4-15(3-11)16-5-13(9-19)2-14(6-16)10-20/h1-10H
- InChI Key
- NAAGEIPGMZPBFY-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C=O)cc(-c2cc(C=O)cc(C=O)c2)c1
- Source
- ZINC000164169297
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 2.954 |
| LogS | -4.297 | LogD | 1.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.017 |
| HIA | 0.957 | F20 % | 0.063 |
| F30 % | 0.234 | Caco-2 | -4.454 |
| MDCK | -6.052 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.716 | PPB | 63.262 |
| VD | 1.329 | Fu | 0.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.792 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.182 | CYP2B6 substrate | 0.392 |
| CYP2C19 inhibitor | 0.493 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.612 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.244 | CYP2E1 substrate | 0.485 |
| CYP3A4 inhibitor | 0.738 | CYP3A4 substrate | 0.736 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.766 | CL | 5.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.912 | Hepatotoxicity | 0.796 |
| Mutagenicity | 0.108 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.891 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.448 | Eye Corrosion | 0.087 |
| Eye Irritation | 0.918 | Respiratory Toxicity | 0.747 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.058 | IGC50 | 4.115 |
| LC50FM | 4.839 | LC50DM | 3.68 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.776 | NR-AR-LBD | 0.587 |
| NR-AhR | 0.002 | NR-Aromatase | 0.044 |
| NR-ER | 0.745 | NR-ER-LBD | 0.583 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.578 |
| SR-ATAD5 | 0.861 | SR-HSE | 0.061 |
| SR-MMP | 0.678 | SR-p53 | 0.844 |
Similar covalent drugs
No similar covalent drugs found for this compound.