Compound information
- Natural Products
- ZC180542
- Molecular Formula
- C8H6O2
- Molecular Weight
- 134.036779432 g/mol
- Structure
-
- IUPAC Name
- phthalaldehyde
- InChI
- InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
- InChI Key
- ZWLUXSQADUDCSB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1C=O
- Source
- ZINC000001729594
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.328 |
| LogS | -1.911 | LogD | 1.041 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.968 | Caco-2 | -4.494 |
| MDCK | -4.458 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 66.773 |
| VD | 1.348 | Fu | 0.664 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.601 | CYP1A2 substrate | 0.479 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.353 | CYP2C19 substrate | 0.595 |
| CYP2C8 substrate | 0.585 | CYP2C9 inhibitor | 0.337 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.308 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.449 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.81 | CL | 7.474 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.357 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.882 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.203 | Skin Sensitization | 0.264 |
| Carcinogenicity | 0.952 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 3.502 |
| LC50FM | 4.776 | LC50DM | 4.972 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.618 |
| NR-AhR | 0.008 | NR-Aromatase | 0.047 |
| NR-ER | 0.471 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.905 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.744 | SR-HSE | 0.103 |
| SR-MMP | 0.808 | SR-p53 | 0.856 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.