Compound information
- Natural Products
- ZC2033654
- Molecular Formula
- C16H12O2
- Molecular Weight
- 236.083729624 g/mol
- Structure
-
- IUPAC Name
- 3-methoxyphenanthrene-4-carbaldehyde
- InChI
- InChI=1S/C16H12O2/c1-18-15-9-8-12-7-6-11-4-2-3-5-13(11)16(12)14(15)10-17/h2-10H,1H3
- InChI Key
- RPWCISNFEHCOTK-UHFFFAOYSA-N
- SMILES
- COc1ccc2ccc3ccccc3c2c1C=O
- Source
- ZINC000001569686
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.009 |
| LogS | -4.935 | LogD | 3.773 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.013 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.845 | Caco-2 | -4.568 |
| MDCK | -4.887 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 92.333 |
| VD | 1.653 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.672 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.766 |
| CYP2C9 substrate | 0.737 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.484 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 8.305 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.565 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.229 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.058 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.223 | IGC50 | 4.201 |
| LC50FM | 5.543 | LC50DM | 5.796 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.919 |
| NR-AhR | 0.941 | NR-Aromatase | 0.271 |
| NR-ER | 0.717 | NR-ER-LBD | 0.65 |
| NR-PPAR-gamma | 0.935 | SR-ARE | 0.647 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.871 |
| SR-MMP | 0.912 | SR-p53 | 0.927 |
Similar covalent drugs
No similar covalent drugs found for this compound.