Compound information
- Natural Products
- ZC2838202
- Molecular Formula
- C22H20O4
- Molecular Weight
- 348.13615912 g/mol
- Structure
-
- IUPAC Name
- 4-[2-(4-benzyloxyphenoxy)ethoxy]benzaldehyde
- InChI
- InChI=1S/C22H20O4/c23-16-18-6-8-20(9-7-18)24-14-15-25-21-10-12-22(13-11-21)26-17-19-4-2-1-3-5-19/h1-13,16H,14-15,17H2
- InChI Key
- BOWAXMHWUNJGLB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCCOc2ccc(OCc3ccccc3)cc2)cc1
- Source
- ZINC000008730014
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 4.379 |
| LogS | -5.865 | LogD | 3.656 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.055 |
| HIA | 0.962 | F20 % | 0.123 |
| F30 % | 0.016 | Caco-2 | -4.898 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 96.512 |
| VD | 1.601 | Fu | 1.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.319 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.489 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.914 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.737 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.129 | CL | 13.286 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.277 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.362 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.821 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.658 | Respiratory Toxicity | 0.054 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.683 | IGC50 | 4.888 |
| LC50FM | 5.072 | LC50DM | 5.562 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.438 | NR-Aromatase | 0.293 |
| NR-ER | 0.943 | NR-ER-LBD | 0.652 |
| NR-PPAR-gamma | 0.343 | SR-ARE | 0.649 |
| SR-ATAD5 | 0.823 | SR-HSE | 0.72 |
| SR-MMP | 0.793 | SR-p53 | 0.633 |
Similar covalent drugs
No similar covalent drugs found for this compound.