Compound information
- Natural Products
- ZC2770369
- Molecular Formula
- C20H12O2
- Molecular Weight
- 284.083729624 g/mol
- Structure
-
- IUPAC Name
- benzo[a]anthracene-7,12-dicarbaldehyde
- InChI
- InChI=1S/C20H12O2/c21-11-18-15-7-3-4-8-16(15)19(12-22)20-14-6-2-1-5-13(14)9-10-17(18)20/h1-12H
- InChI Key
- VUJRBHIBORKESK-UHFFFAOYSA-N
- SMILES
- O=Cc1c2ccccc2c(C=O)c2c1ccc1ccccc12
- Source
- ZINC000006118313
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 4 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 4.734 |
| LogS | -6.358 | LogD | 3.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.003 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.855 | Caco-2 | -4.675 |
| MDCK | -4.827 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 97.903 |
| VD | 1.307 | Fu | 2.048 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.506 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.393 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.722 |
| CYP3A4 inhibitor | 0.162 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.218 | CL | 5.162 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.564 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.715 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.052 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.734 | IGC50 | 5.245 |
| LC50FM | 5.364 | LC50DM | 5.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.998 |
| NR-AhR | 0.855 | NR-Aromatase | 0.784 |
| NR-ER | 0.652 | NR-ER-LBD | 0.841 |
| NR-PPAR-gamma | 0.982 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.898 | SR-HSE | 0.919 |
| SR-MMP | 0.944 | SR-p53 | 0.969 |
Similar covalent drugs
No similar covalent drugs found for this compound.