Compound information
- Natural Products
- ZC1088696
- Molecular Formula
- C14H10O2
- Molecular Weight
- 210.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-benzoylbenzaldehyde
- InChI
- InChI=1S/C14H10O2/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-10H
- InChI Key
- MLZBRARCTFICSV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(=O)c2ccccc2)cc1
- Source
- ZINC000034503078
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.867 |
| LogS | -3.605 | LogD | 2.721 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.985 |
| F30 % | 0.537 | Caco-2 | -4.308 |
| MDCK | -4.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.48 | PPB | 81.3 |
| VD | 0.936 | Fu | 1.586 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.599 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.862 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.386 | CYP2E1 substrate | 0.691 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.772 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 1.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.13 | Skin Sensitization | 0.131 |
| Carcinogenicity | 0.875 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.202 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.873 | IGC50 | 3.923 |
| LC50FM | 5.275 | LC50DM | 5.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.317 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.013 | NR-Aromatase | 0.048 |
| NR-ER | 0.901 | NR-ER-LBD | 0.67 |
| NR-PPAR-gamma | 0.703 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.077 |
| SR-MMP | 0.234 | SR-p53 | 0.111 |
Similar covalent drugs
No similar covalent drugs found for this compound.