Compound information
- Natural Products
- ZC1627766
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-(4-benzyloxyphenyl)acetaldehyde
- InChI
- InChI=1S/C15H14O2/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2
- InChI Key
- FVIRBJOGMPKDHO-UHFFFAOYSA-N
- SMILES
- O=CCc1ccc(OCc2ccccc2)cc1
- Source
- ZINC000034544406
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| 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 | 2.749 |
| LogS | -3.41 | LogD | 2.831 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.508 | Pgp substrate | 0.005 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.895 | Caco-2 | -4.476 |
| MDCK | -4.652 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.573 | PPB | 72.862 |
| VD | 2.115 | Fu | 1.113 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.858 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 0.877 | CYP2D6 inhibitor | 0.572 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.153 | CYP3A4 substrate | 0.409 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.476 | CL | 13.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.146 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.061 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.353 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.038 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.215 | IGC50 | 4.536 |
| LC50FM | 4.959 | LC50DM | 5.217 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.088 | NR-Aromatase | 0.043 |
| NR-ER | 0.802 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.597 | SR-ARE | 0.08 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.22 |
| SR-MMP | 0.089 | SR-p53 | 0.174 |
Similar covalent drugs
No similar covalent drugs found for this compound.