Compound information
- Natural Products
- NACP50575
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 3,4-dihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
- InChI Key
- IBGBGRVKPALMCQ-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(O)=C1
- CAS
- 139-85-5
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0203672
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 0.677 |
| LogS | -1.38 | LogD | 0.758 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.002 |
| HIA | 0.909 | F20 % | 0.921 |
| F30 % | 0.876 | Caco-2 | -4.969 |
| MDCK | -4.954 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 81.661 |
| VD | 1.178 | Fu | 0.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.546 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.031 | CYP2C19 substrate | 0.406 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.092 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.125 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.039 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.978 | CL | 19.261 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.413 |
| Mutagenicity | 0.082 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.155 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.821 | Eye Corrosion | 0.931 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.585 | IGC50 | 3.34 |
| LC50FM | 4.257 | LC50DM | 4.346 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.35 |
| NR-AhR | 0.118 | NR-Aromatase | 0.067 |
| NR-ER | 0.695 | NR-ER-LBD | 0.724 |
| NR-PPAR-gamma | 0.707 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.677 |
| SR-MMP | 0.792 | SR-p53 | 0.507 |
Similar covalent drugs
No similar covalent drugs found for this compound.