Compound information
- Natural Products
- ZC2829009
- Molecular Formula
- C21H18O3
- Molecular Weight
- 318.125594436 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-benzyloxyphenyl)methoxy]benzaldehyde
- InChI
- InChI=1S/C21H18O3/c22-14-17-6-10-20(11-7-17)24-16-19-8-12-21(13-9-19)23-15-18-4-2-1-3-5-18/h1-14H,15-16H2
- InChI Key
- JYYIQZAJIGQRLX-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1
- Source
- ZINC000059494383
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 4.28 |
| LogS | -5.802 | LogD | 3.658 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.007 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.778 | Caco-2 | -4.82 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.081 | PPB | 94.725 |
| VD | 1.205 | Fu | 1.763 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.719 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.537 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.856 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.41 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.192 | CL | 12.643 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.076 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.536 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.682 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.889 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.676 | IGC50 | 5.062 |
| LC50FM | 5.31 | LC50DM | 5.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.111 | NR-Aromatase | 0.317 |
| NR-ER | 0.894 | NR-ER-LBD | 0.621 |
| NR-PPAR-gamma | 0.46 | SR-ARE | 0.503 |
| SR-ATAD5 | 0.77 | SR-HSE | 0.457 |
| SR-MMP | 0.781 | SR-p53 | 0.491 |
Similar covalent drugs
No similar covalent drugs found for this compound.