Compound information
- Natural Products
- ZC1316438
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-phenoxybenzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
- InChI Key
- QWLHJVDRPZNVBS-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Oc2ccccc2)cc1
- Source
- ZINC000002015903
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.265 |
| LogS | -3.626 | LogD | 3.017 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.629 | Caco-2 | -4.762 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.68 | PPB | 72.851 |
| VD | 0.872 | Fu | 1.441 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.906 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.111 |
| CYP2D6 substrate | 0.437 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.432 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.694 | CL | 9.768 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.354 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.468 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.934 | Eye Corrosion | 0.162 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.565 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.949 | IGC50 | 4.002 |
| LC50FM | 5.329 | LC50DM | 5.687 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.117 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.022 | NR-Aromatase | 0.171 |
| NR-ER | 0.845 | NR-ER-LBD | 0.479 |
| NR-PPAR-gamma | 0.441 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.134 |
| SR-MMP | 0.215 | SR-p53 | 0.3 |
Similar covalent drugs
No similar covalent drugs found for this compound.