Compound information
- Natural Products
- ZC3132457
- Molecular Formula
- C28H20O2
- Molecular Weight
- 388.14632988 g/mol
- Structure
-
- IUPAC Name
- 4-[1-(4-formylphenyl)-2,2-diphenyl-vinyl]benzaldehyde
- InChI
- InChI=1S/C28H20O2/c29-19-21-11-15-25(16-12-21)28(26-17-13-22(20-30)14-18-26)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H
- InChI Key
- QQJKVOHGHGXPOJ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(C=O)cc2)cc1
- Source
- ZINC001911936374
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 2 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 5.524 |
| LogS | -6.883 | LogD | 3.72 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.16 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.061 |
| F30 % | 0.082 | Caco-2 | -4.245 |
| MDCK | -4.812 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 95.709 |
| VD | 0.872 | Fu | 2.869 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.052 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.263 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.604 | CYP2C19 substrate | 0.49 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.197 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.82 | CYP2E1 substrate | 0.301 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.237 | CL | 4.803 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.302 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.789 | Skin Sensitization | 0.95 |
| Carcinogenicity | 0.838 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.03 | Respiratory Toxicity | 0.055 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.568 | IGC50 | 6.089 |
| LC50FM | 4.682 | LC50DM | 5.428 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.028 | NR-Aromatase | 0.62 |
| NR-ER | 0.973 | NR-ER-LBD | 0.893 |
| NR-PPAR-gamma | 0.922 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.839 | SR-HSE | 0.238 |
| SR-MMP | 0.82 | SR-p53 | 0.708 |
Similar covalent drugs
No similar covalent drugs found for this compound.