Compound information
- Natural Products
- ZC3077984
- Molecular Formula
- C23H38O3
- Molecular Weight
- 362.282095076 g/mol
- Structure
-
- IUPAC Name
- 2-hexadecyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(24)19-22(26-2)23(20)25/h18-19H,3-17H2,1-2H3
- InChI Key
- MDYDMMGYPKQVFN-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
- Source
- ZINC000073371136
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 7.837 |
| LogS | -6.809 | LogD | 5.088 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.627 | Pgp substrate | 0.001 |
| HIA | 0.949 | F20 % | 0.001 |
| F30 % | 0.0 | Caco-2 | -4.709 |
| MDCK | -4.393 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.156 | PPB | 93.533 |
| VD | 0.964 | Fu | 2.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.344 | CYP1A2 substrate | 0.325 |
| CYP2A6 substrate | 0.223 | CYP2B6 substrate | 0.451 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.357 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.563 |
| CYP2D6 substrate | 0.158 | CYP2E1 substrate | 0.589 |
| CYP3A4 inhibitor | 0.6 | CYP3A4 substrate | 0.015 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.227 | CL | 5.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.109 |
| Mutagenicity | 0.083 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.745 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.045 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.849 | IGC50 | 6.101 |
| LC50FM | 5.568 | LC50DM | 6.13 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.011 | NR-Aromatase | 0.527 |
| NR-ER | 0.342 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.896 | SR-ARE | 0.676 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.618 |
| SR-MMP | 0.613 | SR-p53 | 0.721 |
Similar covalent drugs
No similar covalent drugs found for this compound.