Compound information
- Natural Products
- ZC1074414
- Molecular Formula
- C14H10O3
- Molecular Weight
- 226.06299418 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzodioxol-5-yl)benzaldehyde
- InChI
- InChI=1S/C14H10O3/c15-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)17-9-16-13/h1-8H,9H2
- InChI Key
- LPIFQHGQMIRTBE-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc3c(c2)OCO3)cc1
- Source
- ZINC000008729752
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 3.244 |
| LogS | -4.07 | LogD | 3.158 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.763 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.924 | Caco-2 | -4.415 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.277 | PPB | 78.837 |
| VD | 1.267 | Fu | 1.14 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.421 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.887 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.69 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 14.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.889 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.153 | Skin Sensitization | 0.063 |
| Carcinogenicity | 0.979 | Eye Corrosion | 0.099 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.677 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.947 | IGC50 | 4.06 |
| LC50FM | 5.01 | LC50DM | 5.613 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.687 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.779 | NR-Aromatase | 0.129 |
| NR-ER | 0.856 | NR-ER-LBD | 0.697 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.652 |
| SR-ATAD5 | 0.833 | SR-HSE | 0.373 |
| SR-MMP | 0.636 | SR-p53 | 0.732 |
Similar covalent drugs
No similar covalent drugs found for this compound.