Compound information
- Natural Products
- ZC1101099
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.063388104 g/mol
- Structure
-
- IUPAC Name
- (4-formyl-2-methoxy-phenyl) 1,3-benzodioxole-5-carboxylate
- InChI
- InChI=1S/C16H12O6/c1-19-14-6-10(8-17)2-4-13(14)22-16(18)11-3-5-12-15(7-11)21-9-20-12/h2-8H,9H2,1H3
- InChI Key
- OVLPINYGVASZIL-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)ccc1OC(=O)c1ccc2c(c1)OCO2
- Source
- ZINC000004087947
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 71.06 Å2 | LogP | 2.788 |
| LogS | -4.448 | LogD | 3.513 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.903 |
| F30 % | 0.41 | Caco-2 | -4.499 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.215 | PPB | 72.828 |
| VD | 1.672 | Fu | 1.122 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.966 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.624 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.118 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.827 |
| CYP3A4 inhibitor | 0.707 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.936 | CL | 13.033 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.063 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.173 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.623 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.623 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.532 | IGC50 | 4.012 |
| LC50FM | 5.032 | LC50DM | 5.969 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.555 | NR-AR-LBD | 0.383 |
| NR-AhR | 0.571 | NR-Aromatase | 0.057 |
| NR-ER | 0.675 | NR-ER-LBD | 0.5 |
| NR-PPAR-gamma | 0.419 | SR-ARE | 0.491 |
| SR-ATAD5 | 0.8 | SR-HSE | 0.288 |
| SR-MMP | 0.816 | SR-p53 | 0.696 |
Similar covalent drugs
No similar covalent drugs found for this compound.