Compound information
- Natural Products
- ZC2036375
- Molecular Formula
- C15H14O
- Molecular Weight
- 210.104465068 g/mol
- Structure
-
- IUPAC Name
- 3-(3,5-dimethylphenyl)benzaldehyde
- InChI
- InChI=1S/C15H14O/c1-11-6-12(2)8-15(7-11)14-5-3-4-13(9-14)10-16/h3-10H,1-2H3
- InChI Key
- VMSZFFXFTXKCLS-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)cc(-c2cccc(C=O)c2)c1
- Source
- ZINC000004204249
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 | 4.437 |
| LogS | -4.645 | LogD | 3.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.435 | Pgp substrate | 0.005 |
| HIA | 0.968 | F20 % | 0.661 |
| F30 % | 0.844 | Caco-2 | -4.624 |
| MDCK | -5.305 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.672 | PPB | 96.582 |
| VD | 1.39 | Fu | 1.593 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.578 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.929 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.603 |
| CYP2C9 substrate | 0.911 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.812 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.605 | CYP3A4 substrate | 0.673 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.511 | CL | 7.044 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.345 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.143 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.379 | Skin Sensitization | 0.912 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.669 |
| Eye Irritation | 0.957 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.223 | IGC50 | 5.019 |
| LC50FM | 5.596 | LC50DM | 5.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.007 | NR-Aromatase | 0.044 |
| NR-ER | 0.612 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.75 | SR-ARE | 0.088 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.067 |
| SR-MMP | 0.065 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.