Compound information
- Natural Products
- ZC2853968
- Molecular Formula
- C23H22O4
- Molecular Weight
- 362.151809184 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-benzyloxyphenoxy)propoxy]benzaldehyde
- InChI
- InChI=1S/C23H22O4/c24-17-19-7-9-21(10-8-19)25-15-4-16-26-22-11-13-23(14-12-22)27-18-20-5-2-1-3-6-20/h1-3,5-14,17H,4,15-16,18H2
- InChI Key
- FSAGYYQRBXWNLI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCCCOc2ccc(OCc3ccccc3)cc2)cc1
- Source
- ZINC000008730023
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 4.619 |
| LogS | -5.936 | LogD | 3.628 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.159 |
| HIA | 0.962 | F20 % | 0.319 |
| F30 % | 0.038 | Caco-2 | -4.86 |
| MDCK | -4.754 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 94.508 |
| VD | 1.672 | Fu | 1.814 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.521 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.937 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.853 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.147 | CL | 12.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.365 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.383 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.599 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.488 | Respiratory Toxicity | 0.059 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.586 | IGC50 | 5.01 |
| LC50FM | 4.845 | LC50DM | 5.39 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.33 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.372 | NR-Aromatase | 0.51 |
| NR-ER | 0.939 | NR-ER-LBD | 0.63 |
| NR-PPAR-gamma | 0.382 | SR-ARE | 0.64 |
| SR-ATAD5 | 0.793 | SR-HSE | 0.6 |
| SR-MMP | 0.756 | SR-p53 | 0.581 |
Similar covalent drugs
No similar covalent drugs found for this compound.