Compound information
- Natural Products
- ZC1623717
- Molecular Formula
- C26H32O10
- Molecular Weight
- 504.199547224 g/mol
- Structure
-
- IUPAC Name
- 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,31-dicarbaldehyde
- InChI
- InChI=1S/C26H32O10/c27-19-21-1-3-23-25(17-21)35-15-11-31-7-8-32-12-16-36-26-18-22(20-28)2-4-24(26)34-14-10-30-6-5-29-9-13-33-23/h1-4,17-20H,5-16H2
- InChI Key
- LONBQJZWQFAIKM-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCOCCOCCOc1cc(C=O)ccc1OCCOCCOCCO2
- Source
- ZINC000008892801
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 10 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 107.98 Å2 | LogP | 1.257 |
| LogS | -5.455 | LogD | 2.712 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.956 |
| HIA | 0.956 | F20 % | 0.011 |
| F30 % | 0.0 | Caco-2 | -4.549 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 98.526 |
| VD | 0.686 | Fu | 1.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.273 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.286 |
| CYP2C19 inhibitor | 0.188 | CYP2C19 substrate | 0.398 |
| CYP2C8 substrate | 0.475 | CYP2C9 inhibitor | 0.413 |
| CYP2C9 substrate | 0.004 | CYP2D6 inhibitor | 0.111 |
| CYP2D6 substrate | 0.61 | CYP2E1 substrate | 0.224 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 10.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.79 | Hepatotoxicity | 0.646 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.014 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.2 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.348 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.227 | IGC50 | 2.724 |
| LC50FM | 3.854 | LC50DM | 3.965 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.613 | NR-AR-LBD | 0.543 |
| NR-AhR | 0.013 | NR-Aromatase | 0.187 |
| NR-ER | 0.243 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.232 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.878 | SR-HSE | 0.498 |
| SR-MMP | 0.781 | SR-p53 | 0.463 |
Similar covalent drugs
No similar covalent drugs found for this compound.