Compound information
- Natural Products
- ZC645701
- Molecular Formula
- C13H16O5
- Molecular Weight
- 252.099773612 g/mol
- Structure
-
- IUPAC Name
- 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbaldehyde
- InChI
- InChI=1S/C13H16O5/c14-10-11-1-2-12-13(9-11)18-8-6-16-4-3-15-5-7-17-12/h1-2,9-10H,3-8H2
- InChI Key
- HSVRXUOTAHPEFF-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCOCCOCCO2
- Source
- ZINC000000074735
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.99 Å2 | LogP | 0.448 |
| LogS | -2.426 | LogD | 1.167 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.186 |
| HIA | 0.96 | F20 % | 0.728 |
| F30 % | 0.045 | Caco-2 | -4.416 |
| MDCK | -4.511 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 67.283 |
| VD | 0.708 | Fu | 0.696 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.814 | CYP1A2 substrate | 0.459 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.546 |
| CYP2C19 inhibitor | 0.648 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.427 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.86 | CYP2E1 substrate | 0.497 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.817 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.306 | CL | 7.653 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.02 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.712 | Eye Corrosion | 0.086 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.033 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.667 | IGC50 | 2.426 |
| LC50FM | 3.594 | LC50DM | 2.984 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.06 | NR-Aromatase | 0.16 |
| NR-ER | 0.239 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.16 |
| SR-MMP | 0.076 | SR-p53 | 0.227 |
Similar covalent drugs
No similar covalent drugs found for this compound.