Compound information
- Natural Products
- ZC767201
- Molecular Formula
- C13H9NO3
- Molecular Weight
- 227.058243148 g/mol
- Structure
-
- IUPAC Name
- 6-(1,3-benzodioxol-5-yl)pyridine-3-carbaldehyde
- InChI
- InChI=1S/C13H9NO3/c15-7-9-1-3-11(14-6-9)10-2-4-12-13(5-10)17-8-16-12/h1-7H,8H2
- InChI Key
- QIECNUFNRIEWQL-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc3c(c2)OCO3)nc1
- Source
- ZINC000002527573
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 48.42 Å2 | LogP | 2.132 |
| LogS | -3.474 | LogD | 2.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.007 |
| HIA | 0.958 | F20 % | 0.984 |
| F30 % | 0.912 | Caco-2 | -4.549 |
| MDCK | -4.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.462 | PPB | 69.04 |
| VD | 1.436 | Fu | 1.001 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.499 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.905 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.303 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.661 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.723 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 14.23 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.756 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.107 | Skin Sensitization | 0.374 |
| Carcinogenicity | 0.921 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.055 | IGC50 | 3.712 |
| LC50FM | 5.027 | LC50DM | 5.557 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.675 | NR-AR-LBD | 0.455 |
| NR-AhR | 0.682 | NR-Aromatase | 0.073 |
| NR-ER | 0.807 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.644 | SR-ARE | 0.659 |
| SR-ATAD5 | 0.824 | SR-HSE | 0.455 |
| SR-MMP | 0.418 | SR-p53 | 0.761 |
Similar covalent drugs
No similar covalent drugs found for this compound.