Compound information
- Natural Products
- NACP116132
- Molecular Formula
- C7H6O4
- Molecular Weight
- 154.026608672 g/mol
- Structure
-
- IUPAC Name
- 3,4,5-trihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H
- InChI Key
- RGZHEOWNTDJLAQ-UHFFFAOYSA-N
- SMILES
- O=CC1=CC(O)=C(O)C(O)=C1
- CAS
- 13677-79-7
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Benzenetriols and derivatives
- Source
- CNP0306277
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 77.76 Å2 | LogP | 0.39 |
| LogS | -1.362 | LogD | 0.087 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.001 |
| HIA | 0.912 | F20 % | 0.006 |
| F30 % | 0.476 | Caco-2 | -5.711 |
| MDCK | -5.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 81.18 |
| VD | 0.957 | Fu | 0.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.126 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.611 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.356 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.171 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.093 | CYP2E1 substrate | 0.867 |
| CYP3A4 inhibitor | 0.666 | CYP3A4 substrate | 0.041 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.981 | CL | 19.088 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.331 | Hepatotoxicity | 0.727 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.354 | Skin Sensitization | 0.438 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.341 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.511 | IGC50 | 3.186 |
| LC50FM | 4.393 | LC50DM | 4.258 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.426 |
| NR-AhR | 0.782 | NR-Aromatase | 0.077 |
| NR-ER | 0.614 | NR-ER-LBD | 0.694 |
| NR-PPAR-gamma | 0.761 | SR-ARE | 0.75 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.779 |
| SR-MMP | 0.822 | SR-p53 | 0.627 |
Similar covalent drugs
No similar covalent drugs found for this compound.