Compound information
- Natural Products
- ZC829530
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.05282342 g/mol
- Structure
-
- IUPAC Name
- (4-formylphenyl) 1,3-benzodioxole-5-carboxylate
- InChI
- InChI=1S/C15H10O5/c16-8-10-1-4-12(5-2-10)20-15(17)11-3-6-13-14(7-11)19-9-18-13/h1-8H,9H2
- InChI Key
- URHWWDWGEWIRDM-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1
- Source
- ZINC000004673239
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 61.83 Å2 | LogP | 3.037 |
| LogS | -4.347 | LogD | 3.296 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.834 |
| F30 % | 0.27 | Caco-2 | -4.545 |
| MDCK | -4.64 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.196 | PPB | 63.447 |
| VD | 1.35 | Fu | 1.187 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.695 | CYP2C9 inhibitor | 0.743 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.366 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.33 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.915 | CL | 14.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.147 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.226 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.675 | IGC50 | 3.985 |
| LC50FM | 5.156 | LC50DM | 5.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.491 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.623 | NR-Aromatase | 0.048 |
| NR-ER | 0.864 | NR-ER-LBD | 0.601 |
| NR-PPAR-gamma | 0.537 | SR-ARE | 0.426 |
| SR-ATAD5 | 0.797 | SR-HSE | 0.337 |
| SR-MMP | 0.756 | SR-p53 | 0.706 |
Similar covalent drugs
No similar covalent drugs found for this compound.