Compound information
- Natural Products
- ZC2752848
- Molecular Formula
- C25H32O7
- Molecular Weight
- 444.214803364 g/mol
- Structure
-
- IUPAC Name
- 24-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbaldehyde
- InChI
- InChI=1S/C25H32O7/c1-25(2,3)20-5-7-22-24(17-20)32-15-11-28-8-12-29-21-6-4-19(18-26)16-23(21)31-14-10-27-9-13-30-22/h4-7,16-18H,8-15H2,1-3H3
- InChI Key
- FGRVFEAVILPKGO-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc2c(c1)OCCOCCOc1ccc(C=O)cc1OCCOCCO2
- Source
- ZINC000008892760
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| 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 | 3.462 |
| LogS | -5.813 | LogD | 3.473 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.99 |
| HIA | 0.957 | F20 % | 0.003 |
| F30 % | 0.0 | Caco-2 | -4.487 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 96.808 |
| VD | 1.227 | Fu | 1.136 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.113 | CYP1A2 substrate | 0.424 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.635 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.732 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.47 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.513 |
| CYP3A4 inhibitor | 0.18 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.071 | CL | 10.165 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.419 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.032 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.775 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.31 | Respiratory Toxicity | 0.104 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.194 | IGC50 | 3.847 |
| LC50FM | 5.017 | LC50DM | 4.916 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.397 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.258 | NR-Aromatase | 0.775 |
| NR-ER | 0.53 | NR-ER-LBD | 0.568 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.692 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.64 |
| SR-MMP | 0.782 | SR-p53 | 0.38 |
Similar covalent drugs
No similar covalent drugs found for this compound.