Compound information
- Natural Products
- ZC464536
- Molecular Formula
- C15H20O6
- Molecular Weight
- 296.12598836 g/mol
- Structure
-
- IUPAC Name
- 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbaldehyde
- InChI
- InChI=1S/C15H20O6/c16-12-13-1-2-14-15(11-13)21-10-8-19-6-4-17-3-5-18-7-9-20-14/h1-2,11-12H,3-10H2
- InChI Key
- MBJIKIAWNPEHOR-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCOCCOCCOCCO2
- Source
- ZINC000004975920
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.22 Å2 | LogP | 0.282 |
| LogS | -2.48 | LogD | 1.223 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.279 |
| HIA | 0.958 | F20 % | 0.66 |
| F30 % | 0.036 | Caco-2 | -4.416 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.639 | PPB | 61.728 |
| VD | 0.75 | Fu | 0.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.28 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.412 |
| CYP2C19 inhibitor | 0.512 | CYP2C19 substrate | 0.526 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.368 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.721 | CYP2E1 substrate | 0.294 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.726 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 7.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.18 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.118 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.015 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.637 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.873 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.843 | IGC50 | 1.92 |
| LC50FM | 3.664 | LC50DM | 3.177 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.296 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.039 | NR-Aromatase | 0.235 |
| NR-ER | 0.201 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.191 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.176 |
| SR-MMP | 0.097 | SR-p53 | 0.204 |
Similar covalent drugs
No similar covalent drugs found for this compound.