Compound information
- Natural Products
- ZC839516
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.05282342 g/mol
- Structure
-
- IUPAC Name
- (3-formylphenyl) 1,3-benzodioxole-5-carboxylate
- InChI
- InChI=1S/C15H10O5/c16-8-10-2-1-3-12(6-10)20-15(17)11-4-5-13-14(7-11)19-9-18-13/h1-8H,9H2
- InChI Key
- LYUXOARJHDOXIV-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
- Source
- ZINC000006659057
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 | 3.085 |
| LogS | -4.24 | LogD | 3.295 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.001 |
| HIA | 0.957 | F20 % | 0.837 |
| F30 % | 0.249 | Caco-2 | -4.518 |
| MDCK | -4.619 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.206 | PPB | 71.529 |
| VD | 1.06 | Fu | 1.262 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.55 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.951 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.736 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.281 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.913 |
| CYP3A4 inhibitor | 0.664 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.946 | CL | 14.111 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.118 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.454 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.571 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.858 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.645 | IGC50 | 3.947 |
| LC50FM | 5.02 | LC50DM | 5.802 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.492 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.676 | NR-Aromatase | 0.045 |
| NR-ER | 0.82 | NR-ER-LBD | 0.524 |
| NR-PPAR-gamma | 0.522 | SR-ARE | 0.417 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.267 |
| SR-MMP | 0.787 | SR-p53 | 0.646 |
Similar covalent drugs
No similar covalent drugs found for this compound.