Compound information
- Natural Products
- NACP17437
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 2,5-dihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
- InChI Key
- CLFRCXCBWIQVRN-UHFFFAOYSA-N
- SMILES
- O=CC1=CC(O)=CC=C1O
- CAS
- 1194-98-5
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0326066
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 | 0.982 |
| LogS | -1.372 | LogD | 0.932 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.003 |
| HIA | 0.959 | F20 % | 0.919 |
| F30 % | 0.84 | Caco-2 | -4.789 |
| MDCK | -5.108 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 75.552 |
| VD | 1.284 | Fu | 0.249 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.283 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.116 | CYP2C19 substrate | 0.373 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.43 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.835 |
| CYP3A4 inhibitor | 0.126 | CYP3A4 substrate | 0.044 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.982 | CL | 17.121 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.259 |
| Mutagenicity | 0.093 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.164 | Skin Sensitization | 0.121 |
| Carcinogenicity | 0.701 | Eye Corrosion | 0.981 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.842 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.609 | IGC50 | 3.597 |
| LC50FM | 4.394 | LC50DM | 4.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.25 | NR-AR-LBD | 0.443 |
| NR-AhR | 0.238 | NR-Aromatase | 0.059 |
| NR-ER | 0.826 | NR-ER-LBD | 0.803 |
| NR-PPAR-gamma | 0.832 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.744 | SR-HSE | 0.809 |
| SR-MMP | 0.95 | SR-p53 | 0.794 |
Similar covalent drugs
No similar covalent drugs found for this compound.