Compound information
- Natural Products
- ZC1602545
- Molecular Formula
- C25H32O9
- Molecular Weight
- 476.204632604 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-carbaldehyde
- InChI
- InChI=1S/C25H32O9/c26-20-21-5-6-24-25(19-21)34-18-14-30-10-9-28-12-16-32-23-4-2-1-3-22(23)31-15-11-27-7-8-29-13-17-33-24/h1-6,19-20H,7-18H2
- InChI Key
- PYKZPRSISQTBHD-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
- Source
- ZINC000008892761
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 90.91 Å2 | LogP | 1.541 |
| LogS | -5.338 | LogD | 2.849 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.199 | Pgp substrate | 0.929 |
| HIA | 0.958 | F20 % | 0.012 |
| F30 % | 0.0 | Caco-2 | -4.414 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 98.079 |
| VD | 0.75 | Fu | 0.703 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.267 |
| CYP2A6 substrate | 0.537 | CYP2B6 substrate | 0.274 |
| CYP2C19 inhibitor | 0.221 | CYP2C19 substrate | 0.385 |
| CYP2C8 substrate | 0.474 | CYP2C9 inhibitor | 0.304 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.651 |
| CYP2D6 substrate | 0.654 | CYP2E1 substrate | 0.208 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.857 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.097 | CL | 9.163 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.518 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.011 | Skin Sensitization | 0.695 |
| Carcinogenicity | 0.324 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.331 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.568 | IGC50 | 2.748 |
| LC50FM | 4.394 | LC50DM | 4.093 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.558 | NR-AR-LBD | 0.465 |
| NR-AhR | 0.106 | NR-Aromatase | 0.418 |
| NR-ER | 0.268 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.62 |
| SR-MMP | 0.781 | SR-p53 | 0.298 |
Similar covalent drugs
No similar covalent drugs found for this compound.