Compound information
- Natural Products
- ZC1316265
- Molecular Formula
- C14H12O
- Molecular Weight
- 196.088815004 g/mol
- Structure
-
- IUPAC Name
- 4-benzylbenzaldehyde
- InChI
- InChI=1S/C14H12O/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2
- InChI Key
- DHARILAASAAGJJ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Cc2ccccc2)cc1
- Source
- ZINC000001996240
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| 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 | 3.371 |
| LogS | -3.783 | LogD | 3.162 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.982 |
| F30 % | 0.73 | Caco-2 | -4.412 |
| MDCK | -4.512 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 72.667 |
| VD | 1.126 | Fu | 1.329 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.893 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.851 | CYP2C9 inhibitor | 0.91 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.229 |
| CYP2D6 substrate | 0.835 | CYP2E1 substrate | 0.842 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.654 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.251 | CL | 11.013 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.075 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.296 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.275 | Eye Corrosion | 0.324 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.062 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.888 | IGC50 | 4.11 |
| LC50FM | 5.029 | LC50DM | 4.97 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.166 |
| NR-AhR | 0.005 | NR-Aromatase | 0.039 |
| NR-ER | 0.557 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.411 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.535 | SR-HSE | 0.15 |
| SR-MMP | 0.07 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.