Compound information
- Natural Products
- ZC579153
- Molecular Formula
- C17H24O7
- Molecular Weight
- 340.152203108 g/mol
- Structure
-
- IUPAC Name
- 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
- InChI
- InChI=1S/C17H24O7/c18-14-15-1-2-16-17(13-15)24-12-10-22-8-6-20-4-3-19-5-7-21-9-11-23-16/h1-2,13-14H,3-12H2
- InChI Key
- ALMXRNQJWRGNMG-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2
- Source
- ZINC000017877731
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.45 Å2 | LogP | 0.151 |
| LogS | -2.475 | LogD | 1.323 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.12 | Pgp substrate | 0.402 |
| HIA | 0.957 | F20 % | 0.582 |
| F30 % | 0.024 | Caco-2 | -4.416 |
| MDCK | -4.598 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 58.232 |
| VD | 0.715 | Fu | 0.785 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.302 |
| CYP2A6 substrate | 0.477 | CYP2B6 substrate | 0.283 |
| CYP2C19 inhibitor | 0.322 | CYP2C19 substrate | 0.431 |
| CYP2C8 substrate | 0.45 | CYP2C9 inhibitor | 0.274 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.497 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.111 | CYP3A4 substrate | 0.65 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.218 | CL | 8.302 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.379 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.013 | Skin Sensitization | 0.877 |
| Carcinogenicity | 0.527 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.86 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.71 | IGC50 | 1.712 |
| LC50FM | 3.78 | LC50DM | 3.426 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.368 |
| NR-AhR | 0.026 | NR-Aromatase | 0.309 |
| NR-ER | 0.184 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.19 | SR-ARE | 0.786 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.199 |
| SR-MMP | 0.142 | SR-p53 | 0.167 |
Similar covalent drugs
No similar covalent drugs found for this compound.