Compound information
- Natural Products
- NACP34700
- Molecular Formula
- C14H20O3
- Molecular Weight
- 236.1412445 g/mol
- Structure
-
- IUPAC Name
- 2-heptyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C14H20O3/c1-3-4-5-6-7-8-11-9-12(15)10-13(17-2)14(11)16/h9-10H,3-8H2,1-2H3
- InChI Key
- FVLYRFSEEUSOAL-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCC
- CAS
- 107811-51-8
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0301054
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 3.492 |
| LogS | -4.605 | LogD | 3.357 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.364 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.021 |
| F30 % | 0.0 | Caco-2 | -4.703 |
| MDCK | -4.424 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 86.326 |
| VD | 0.676 | Fu | 1.501 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.409 |
| CYP2A6 substrate | 0.373 | CYP2B6 substrate | 0.502 |
| CYP2C19 inhibitor | 0.865 | CYP2C19 substrate | 0.385 |
| CYP2C8 substrate | 0.553 | CYP2C9 inhibitor | 0.493 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.482 |
| CYP2D6 substrate | 0.058 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.847 | CYP3A4 substrate | 0.028 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 7.336 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.759 | Hepatotoxicity | 0.161 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.346 |
| FDAMDD | 0.703 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.266 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.754 | IGC50 | 4.284 |
| LC50FM | 5.699 | LC50DM | 5.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.011 | NR-Aromatase | 0.237 |
| NR-ER | 0.239 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.582 |
| SR-ATAD5 | 0.505 | SR-HSE | 0.322 |
| SR-MMP | 0.962 | SR-p53 | 0.804 |
Similar covalent drugs
No similar covalent drugs found for this compound.