Compound information
- Natural Products
- ZC3040725
- Molecular Formula
- C22H18O2
- Molecular Weight
- 314.130679816 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(3-formylphenyl)-2,5-dimethyl-phenyl]benzaldehyde
- InChI
- InChI=1S/C22H18O2/c1-15-9-22(20-8-4-6-18(12-20)14-24)16(2)10-21(15)19-7-3-5-17(11-19)13-23/h3-14H,1-2H3
- InChI Key
- KSXJJTFXICAUSK-UHFFFAOYSA-N
- SMILES
- Cc1cc(-c2cccc(C=O)c2)c(C)cc1-c1cccc(C=O)c1
- Source
- ZINC000202440550
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 5.494 |
| LogS | -6.286 | LogD | 4.026 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.996 |
| HIA | 0.958 | F20 % | 0.742 |
| F30 % | 0.972 | Caco-2 | -4.638 |
| MDCK | -4.892 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.067 | PPB | 99.851 |
| VD | 0.677 | Fu | 2.207 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.907 | CYP1A2 substrate | 0.86 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.679 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.52 |
| CYP2C9 substrate | 0.649 | CYP2D6 inhibitor | 0.175 |
| CYP2D6 substrate | 0.87 | CYP2E1 substrate | 0.8 |
| CYP3A4 inhibitor | 0.44 | CYP3A4 substrate | 0.897 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.335 | CL | 5.511 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.569 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.081 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.683 | Skin Sensitization | 0.784 |
| Carcinogenicity | 0.555 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.855 | Respiratory Toxicity | 0.112 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.524 | IGC50 | 5.298 |
| LC50FM | 6.376 | LC50DM | 5.81 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.836 | NR-AR-LBD | 0.336 |
| NR-AhR | 0.058 | NR-Aromatase | 0.521 |
| NR-ER | 0.845 | NR-ER-LBD | 0.677 |
| NR-PPAR-gamma | 0.929 | SR-ARE | 0.552 |
| SR-ATAD5 | 0.79 | SR-HSE | 0.076 |
| SR-MMP | 0.88 | SR-p53 | 0.73 |
Similar covalent drugs
No similar covalent drugs found for this compound.