Compound information
- Natural Products
- NACP41924
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.05282342 g/mol
- Structure
-
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-1,3-benzodioxole-5-carbaldehyde
- InChI
- InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H
- InChI Key
- GVZIWSSFZNAGTN-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C2OC(OC2=C1)C3=CC=C(O)C(O)=C3
- CAS
- SuperClass
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- SubClass
- NaN
- Source
- CNP0167120
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.99 Å2 | LogP | 2.035 |
| LogS | -2.972 | LogD | 2.153 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.002 |
| HIA | 0.958 | F20 % | 0.983 |
| F30 % | 0.918 | Caco-2 | -5.642 |
| MDCK | -4.931 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 92.116 |
| VD | 0.641 | Fu | 1.535 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.684 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.836 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.816 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.874 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.768 | CYP2E1 substrate | 0.727 |
| CYP3A4 inhibitor | 0.118 | CYP3A4 substrate | 0.714 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.978 | CL | 17.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.082 |
| Mutagenicity | 0.807 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.554 | Skin Sensitization | 0.375 |
| Carcinogenicity | 0.891 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.822 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.661 | IGC50 | 3.864 |
| LC50FM | 5.55 | LC50DM | 5.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.453 | NR-AR-LBD | 0.419 |
| NR-AhR | 0.677 | NR-Aromatase | 0.285 |
| NR-ER | 0.835 | NR-ER-LBD | 0.777 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.73 |
| SR-MMP | 0.921 | SR-p53 | 0.835 |
Similar covalent drugs
No similar covalent drugs found for this compound.