Compound information
- Natural Products
- ZC2771011
- Molecular Formula
- C20H16O2
- Molecular Weight
- 288.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-(4-benzyloxyphenyl)benzaldehyde
- InChI
- InChI=1S/C20H16O2/c21-14-18-8-4-5-9-20(18)17-10-12-19(13-11-17)22-15-16-6-2-1-3-7-16/h1-14H,15H2
- InChI Key
- GZNCDZJRNRRUAW-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1-c1ccc(OCc2ccccc2)cc1
- Source
- ZINC000016946844
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.647 |
| LogS | -5.463 | LogD | 3.789 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.396 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.927 | Caco-2 | -4.547 |
| MDCK | -4.659 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 97.803 |
| VD | 1.314 | Fu | 1.858 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.552 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.844 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.885 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.216 | CL | 10.723 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.261 | Skin Sensitization | 0.435 |
| Carcinogenicity | 0.962 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.264 | IGC50 | 5.122 |
| LC50FM | 5.874 | LC50DM | 6.015 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.632 | NR-AR-LBD | 0.391 |
| NR-AhR | 0.591 | NR-Aromatase | 0.202 |
| NR-ER | 0.9 | NR-ER-LBD | 0.736 |
| NR-PPAR-gamma | 0.896 | SR-ARE | 0.497 |
| SR-ATAD5 | 0.827 | SR-HSE | 0.422 |
| SR-MMP | 0.876 | SR-p53 | 0.776 |
Similar covalent drugs
No similar covalent drugs found for this compound.