Compound information
- Natural Products
- NACP56742
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 2,3-dihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
- InChI Key
- IXWOUPGDGMCKGT-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(O)C1O
- CAS
- 24677-78-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0104242
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 | 1.077 |
| LogS | -1.07 | LogD | 0.634 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.002 |
| HIA | 0.933 | F20 % | 0.991 |
| F30 % | 0.942 | Caco-2 | -4.799 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 87.246 |
| VD | 0.788 | Fu | 1.227 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.492 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.059 | CYP2C19 substrate | 0.407 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.103 | CYP2E1 substrate | 0.829 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.969 | CL | 16.715 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.364 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.205 |
| FDAMDD | 0.148 | Skin Sensitization | 0.049 |
| Carcinogenicity | 0.948 | Eye Corrosion | 0.989 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.721 | IGC50 | 3.275 |
| LC50FM | 4.426 | LC50DM | 4.384 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.505 |
| NR-AhR | 0.657 | NR-Aromatase | 0.077 |
| NR-ER | 0.563 | NR-ER-LBD | 0.606 |
| NR-PPAR-gamma | 0.887 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.748 | SR-HSE | 0.776 |
| SR-MMP | 0.882 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.