Compound information
- Natural Products
- ZC3402090
- Molecular Formula
- C54H36O4
- Molecular Weight
- 748.261359632 g/mol
- Structure
-
- IUPAC Name
- 3-[4-[1,2,2-tris[4-(3-formylphenyl)phenyl]vinyl]phenyl]benzaldehyde
- InChI
- InChI=1S/C54H36O4/c55-33-37-5-1-9-49(29-37)41-13-21-45(22-14-41)53(46-23-15-42(16-24-46)50-10-2-6-38(30-50)34-56)54(47-25-17-43(18-26-47)51-11-3-7-39(31-51)35-57)48-27-19-44(20-28-48)52-12-4-8-40(32-52)36-58/h1-36H
- InChI Key
- ZLHNVCCXUOKDOB-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc(C(=C(c3ccc(-c4cccc(C=O)c4)cc3)c3ccc(-c4cccc(C=O)c4)cc3)c3ccc(-c4cccc(C=O)c4)cc3)cc2)c1
- Source
- ZINC001848350079
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 58 | Ring Count | 8 |
| Heteroatom Count | 4 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 11.236 |
| LogS | -7.304 | LogD | 4.242 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.275 | Pgp substrate | 0.999 |
| HIA | 0.946 | F20 % | 0.176 |
| F30 % | 0.079 | Caco-2 | -4.264 |
| MDCK | -5.223 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 97.188 |
| VD | 0.605 | Fu | 4.388 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.011 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.001 | CYP2C19 substrate | 0.282 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.0 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.0 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.123 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.014 | CL | 6.832 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.966 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.862 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.931 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.912 | IGC50 | 9.64 |
| LC50FM | -7.96 | LC50DM | 1.25 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.968 | NR-AR-LBD | 0.674 |
| NR-AhR | 0.039 | NR-Aromatase | 0.948 |
| NR-ER | 0.996 | NR-ER-LBD | 0.996 |
| NR-PPAR-gamma | 0.998 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.977 | SR-HSE | 0.399 |
| SR-MMP | 0.707 | SR-p53 | 0.947 |
Similar covalent drugs
No similar covalent drugs found for this compound.