Compound information
- Natural Products
- ZC2778746
- Molecular Formula
- C19H14O
- Molecular Weight
- 258.104465068 g/mol
- Structure
-
- IUPAC Name
- 4-(4-phenylphenyl)benzaldehyde
- InChI
- InChI=1S/C19H14O/c20-14-15-6-8-17(9-7-15)19-12-10-18(11-13-19)16-4-2-1-3-5-16/h1-14H
- InChI Key
- HSHBGIDOTCOEGU-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
- Source
- ZINC000038256625
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 1 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 5.104 |
| LogS | -6.299 | LogD | 4.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.991 |
| HIA | 0.958 | F20 % | 0.989 |
| F30 % | 0.939 | Caco-2 | -4.382 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 97.242 |
| VD | 1.651 | Fu | 1.812 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.906 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.438 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.428 |
| CYP2C9 substrate | 0.259 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.933 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.082 | CL | 8.616 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.519 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.228 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.895 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.356 | IGC50 | 5.031 |
| LC50FM | 6.028 | LC50DM | 5.6 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.792 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.58 | NR-Aromatase | 0.309 |
| NR-ER | 0.934 | NR-ER-LBD | 0.867 |
| NR-PPAR-gamma | 0.936 | SR-ARE | 0.452 |
| SR-ATAD5 | 0.845 | SR-HSE | 0.236 |
| SR-MMP | 0.822 | SR-p53 | 0.715 |
Similar covalent drugs
No similar covalent drugs found for this compound.