Compound information
- Natural Products
- ZC2034227
- Molecular Formula
- C15H14O
- Molecular Weight
- 210.104465068 g/mol
- Structure
-
- IUPAC Name
- 3-(2,6-dimethylphenyl)benzaldehyde
- InChI
- InChI=1S/C15H14O/c1-11-5-3-6-12(2)15(11)14-8-4-7-13(9-14)10-16/h3-10H,1-2H3
- InChI Key
- SCADEVWRJSJBOM-UHFFFAOYSA-N
- SMILES
- Cc1cccc(C)c1-c1cccc(C=O)c1
- Source
- ZINC000033427268
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.128 |
| LogS | -4.13 | LogD | 3.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.713 |
| HIA | 0.974 | F20 % | 0.785 |
| F30 % | 0.972 | Caco-2 | -4.481 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.739 | PPB | 100.874 |
| VD | 0.74 | Fu | 1.868 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.849 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.813 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.504 |
| CYP2C9 substrate | 0.572 | CYP2D6 inhibitor | 0.522 |
| CYP2D6 substrate | 0.878 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.626 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.55 | CL | 7.994 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.243 | Skin Sensitization | 0.835 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.841 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.561 | IGC50 | 4.463 |
| LC50FM | 5.77 | LC50DM | 5.612 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.008 | NR-Aromatase | 0.068 |
| NR-ER | 0.59 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.581 | SR-ARE | 0.135 |
| SR-ATAD5 | 0.595 | SR-HSE | 0.07 |
| SR-MMP | 0.076 | SR-p53 | 0.071 |
Similar covalent drugs
No similar covalent drugs found for this compound.