Compound information
- Natural Products
- NACP10039
- Molecular Formula
- C19H30O4
- Molecular Weight
- 322.21440944 g/mol
- Structure
-
- IUPAC Name
- 5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone
- InChI
- InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3
- InChI Key
- BKAZNQWWINLHDW-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OCC)C(=O)C(=C1O)CCCCCCCCCCC
- CAS
- 696642-93-0
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0409355
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.6 Å2 | LogP | 5.876 |
| LogS | -5.424 | LogD | 4.464 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.293 |
| F30 % | 0.0 | Caco-2 | -4.862 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 94.187 |
| VD | 1.156 | Fu | 2.188 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.382 | CYP1A2 substrate | 0.377 |
| CYP2A6 substrate | 0.324 | CYP2B6 substrate | 0.51 |
| CYP2C19 inhibitor | 0.412 | CYP2C19 substrate | 0.332 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.235 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.948 |
| CYP2D6 substrate | 0.076 | CYP2E1 substrate | 0.445 |
| CYP3A4 inhibitor | 0.455 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 2.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.882 | Hepatotoxicity | 0.109 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.235 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.725 | Eye Corrosion | 0.235 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.915 | IGC50 | 5.294 |
| LC50FM | 4.705 | LC50DM | 5.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.016 | NR-Aromatase | 0.805 |
| NR-ER | 0.298 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.843 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.483 | SR-HSE | 0.663 |
| SR-MMP | 0.983 | SR-p53 | 0.833 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.