Compound information
- Natural Products
- NACP27910
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.031694052 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxyphthalaldehyde
- InChI
- InChI=1S/C8H6O3/c9-4-6-2-1-3-8(11)7(6)5-10/h1-5,11H
- InChI Key
- DWTFHAFMPRANQN-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(O)C1C=O
- CAS
- 73289-89-1
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0288393
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.709 |
| LogS | -1.707 | LogD | 0.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.783 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.51 | PPB | 80.807 |
| VD | 0.816 | Fu | 1.22 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.75 | CYP1A2 substrate | 0.485 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.339 | CYP2C19 substrate | 0.493 |
| CYP2C8 substrate | 0.53 | CYP2C9 inhibitor | 0.632 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.124 | CYP2E1 substrate | 0.822 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.049 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 9.984 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.277 | Hepatotoxicity | 0.686 |
| Mutagenicity | 0.321 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.169 | Skin Sensitization | 0.478 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.57 | IGC50 | 3.709 |
| LC50FM | 4.912 | LC50DM | 5.284 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.776 |
| NR-AhR | 0.016 | NR-Aromatase | 0.057 |
| NR-ER | 0.549 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.943 | SR-ARE | 0.794 |
| SR-ATAD5 | 0.779 | SR-HSE | 0.54 |
| SR-MMP | 0.956 | SR-p53 | 0.876 |
Similar covalent drugs
No similar covalent drugs found for this compound.