Compound information
- Natural Products
- ZC2770362
- Molecular Formula
- C19H12O
- Molecular Weight
- 256.088815004 g/mol
- Structure
-
- IUPAC Name
- triphenylene-2-carbaldehyde
- InChI
- InChI=1S/C19H12O/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h1-12H
- InChI Key
- NXDGVEYXRSKONY-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c3ccccc3c3ccccc3c2c1
- Source
- ZINC000039628202
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 4 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 5.161 |
| LogS | -6.812 | LogD | 4.41 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.017 |
| HIA | 0.959 | F20 % | 0.003 |
| F30 % | 0.019 | Caco-2 | -4.56 |
| MDCK | -5.32 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 78.867 |
| VD | 2.016 | Fu | 1.818 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.878 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.586 | CYP2C19 substrate | 0.614 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.732 |
| CYP2C9 substrate | 0.16 | CYP2D6 inhibitor | 0.717 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.187 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.12 | CL | 6.59 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.143 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.315 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.515 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.869 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.766 | IGC50 | 4.494 |
| LC50FM | 5.545 | LC50DM | 6.03 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.97 |
| NR-AhR | 0.963 | NR-Aromatase | 0.71 |
| NR-ER | 0.752 | NR-ER-LBD | 0.746 |
| NR-PPAR-gamma | 0.947 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.836 | SR-HSE | 0.931 |
| SR-MMP | 0.916 | SR-p53 | 0.925 |
Similar covalent drugs
No similar covalent drugs found for this compound.