Compound information
- Natural Products
- ZC3074710
- Molecular Formula
- C27H20O
- Molecular Weight
- 360.15141526 g/mol
- Structure
-
- IUPAC Name
- 4-(1,2,2-triphenylvinyl)benzaldehyde
- InChI
- InChI=1S/C27H20O/c28-20-21-16-18-25(19-17-21)27(24-14-8-3-9-15-24)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-20H
- InChI Key
- NUUXDUCNYZQXNU-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
- Source
- ZINC000223835178
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 1 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 5.927 |
| LogS | -6.878 | LogD | 4.202 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.514 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.169 |
| F30 % | 0.116 | Caco-2 | -4.017 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 94.735 |
| VD | 0.991 | Fu | 2.874 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.07 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.277 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.775 | CYP2C19 substrate | 0.512 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.504 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.739 | CYP2E1 substrate | 0.588 |
| CYP3A4 inhibitor | 0.135 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.262 | CL | 5.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.437 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.342 | Skin Sensitization | 0.428 |
| Carcinogenicity | 0.563 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.066 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.82 | IGC50 | 6.31 |
| LC50FM | 6.416 | LC50DM | 5.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.043 | NR-Aromatase | 0.713 |
| NR-ER | 0.972 | NR-ER-LBD | 0.836 |
| NR-PPAR-gamma | 0.815 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.799 | SR-HSE | 0.369 |
| SR-MMP | 0.782 | SR-p53 | 0.611 |
Similar covalent drugs
No similar covalent drugs found for this compound.