Compound information
- Natural Products
- ZC2033676
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.07316494 g/mol
- Structure
-
- IUPAC Name
- phenanthrene-9-carbaldehyde
- InChI
- InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H
- InChI Key
- QECIGCMPORCORE-UHFFFAOYSA-N
- SMILES
- O=Cc1cc2ccccc2c2ccccc12
- Source
- ZINC000001577094
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 | 4.133 |
| LogS | -5.239 | LogD | 3.716 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.98 |
| F30 % | 0.604 | Caco-2 | -4.487 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.59 | PPB | 82.478 |
| VD | 2.146 | Fu | 1.675 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.793 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.637 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.177 |
| CYP2D6 substrate | 0.781 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.31 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.325 | CL | 7.541 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.121 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.213 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.288 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.962 | Eye Corrosion | 0.062 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.89 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.881 | IGC50 | 4.181 |
| LC50FM | 5.422 | LC50DM | 5.885 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.899 |
| NR-AhR | 0.945 | NR-Aromatase | 0.103 |
| NR-ER | 0.748 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.938 | SR-ARE | 0.704 |
| SR-ATAD5 | 0.817 | SR-HSE | 0.875 |
| SR-MMP | 0.932 | SR-p53 | 0.905 |
Similar covalent drugs
No similar covalent drugs found for this compound.