Compound information
- Natural Products
- ZC1325823
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.083729624 g/mol
- Structure
-
- IUPAC Name
- 4-benzyloxybenzaldehyde
- InChI
- InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
- InChI Key
- ZVTWZSXLLMNMQC-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCc2ccccc2)cc1
- Source
- ZINC000000119353
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.032 |
| LogS | -3.597 | LogD | 3.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.99 |
| F30 % | 0.915 | Caco-2 | -4.624 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.7 | PPB | 66.633 |
| VD | 1.245 | Fu | 1.326 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.791 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.851 | CYP2E1 substrate | 0.849 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.723 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 12.429 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.298 | Skin Sensitization | 0.933 |
| Carcinogenicity | 0.716 | Eye Corrosion | 0.075 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.142 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.019 | IGC50 | 3.931 |
| LC50FM | 4.962 | LC50DM | 5.09 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.008 | NR-Aromatase | 0.038 |
| NR-ER | 0.803 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.355 | SR-ARE | 0.086 |
| SR-ATAD5 | 0.692 | SR-HSE | 0.164 |
| SR-MMP | 0.202 | SR-p53 | 0.158 |
Similar covalent drugs
No similar covalent drugs found for this compound.