Compound information
- Natural Products
- ZC3078865
- Molecular Formula
- C28H18O2
- Molecular Weight
- 386.130679816 g/mol
- Structure
-
- IUPAC Name
- 4-[10-(4-formylphenyl)-9-anthryl]benzaldehyde
- InChI
- InChI=1S/C28H18O2/c29-17-19-9-13-21(14-10-19)27-23-5-1-2-6-24(23)28(26-8-4-3-7-25(26)27)22-15-11-20(18-30)12-16-22/h1-18H
- InChI Key
- LBPGUWKCPYZVIE-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2c3ccccc3c(-c3ccc(C=O)cc3)c3ccccc23)cc1
- Source
- ZINC000140741820
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 5 |
| 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 | 6.676 |
| LogS | -7.444 | LogD | 4.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.991 |
| HIA | 0.952 | F20 % | 0.16 |
| F30 % | 0.5 | Caco-2 | -4.834 |
| MDCK | -5.277 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 97.464 |
| VD | 1.258 | Fu | 1.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.728 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.533 | CYP2B6 substrate | 0.788 |
| CYP2C19 inhibitor | 0.594 | CYP2C19 substrate | 0.454 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.753 |
| CYP2C9 substrate | 0.189 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.471 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.156 | CL | 7.519 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.271 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.738 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.873 | Respiratory Toxicity | 0.476 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.452 | IGC50 | 5.583 |
| LC50FM | 3.742 | LC50DM | 5.727 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.809 | NR-AR-LBD | 0.947 |
| NR-AhR | 0.854 | NR-Aromatase | 0.867 |
| NR-ER | 0.855 | NR-ER-LBD | 0.926 |
| NR-PPAR-gamma | 0.982 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.926 | SR-HSE | 0.851 |
| SR-MMP | 0.907 | SR-p53 | 0.965 |
Similar covalent drugs
No similar covalent drugs found for this compound.