Compound information
- Natural Products
- ZC2033673
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.07316494 g/mol
- Structure
-
- IUPAC Name
- phenanthrene-4-carbaldehyde
- InChI
- InChI=1S/C15H10O/c16-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13/h1-10H
- InChI Key
- ZCPCNJUBMFWRRB-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2ccc3ccccc3c12
- Source
- ZINC000001697523
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| 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 | 4.117 |
| LogS | -5.17 | LogD | 3.748 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.672 | Caco-2 | -4.543 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.666 | PPB | 84.542 |
| VD | 2.106 | Fu | 1.603 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.854 |
| CYP2A6 substrate | 0.883 | CYP2B6 substrate | 0.782 |
| CYP2C19 inhibitor | 0.752 | CYP2C19 substrate | 0.702 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.352 |
| CYP2C9 substrate | 0.115 | CYP2D6 inhibitor | 0.329 |
| CYP2D6 substrate | 0.749 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.38 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.416 | CL | 7.525 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.403 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.305 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.225 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.819 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.8 | IGC50 | 4.092 |
| LC50FM | 5.466 | LC50DM | 5.872 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.264 | NR-AR-LBD | 0.857 |
| NR-AhR | 0.921 | NR-Aromatase | 0.067 |
| NR-ER | 0.752 | NR-ER-LBD | 0.627 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.672 |
| SR-ATAD5 | 0.803 | SR-HSE | 0.717 |
| SR-MMP | 0.922 | SR-p53 | 0.903 |
Similar covalent drugs
No similar covalent drugs found for this compound.