Compound information
- Natural Products
- NACP76438
- Molecular Formula
- C18H28O3
- Molecular Weight
- 292.203844756 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-undecyl-1,4-benzoquinone
- InChI
- InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3
- InChI Key
- LRYVDYNQYBMNJP-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0330036
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 5.569 |
| LogS | -6.003 | LogD | 4.404 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.461 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.006 |
| F30 % | 0.0 | Caco-2 | -4.706 |
| MDCK | -4.412 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.649 | PPB | 93.783 |
| VD | 0.814 | Fu | 2.072 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.859 | CYP1A2 substrate | 0.372 |
| CYP2A6 substrate | 0.294 | CYP2B6 substrate | 0.491 |
| CYP2C19 inhibitor | 0.863 | CYP2C19 substrate | 0.392 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.529 |
| CYP2D6 substrate | 0.104 | CYP2E1 substrate | 0.525 |
| CYP3A4 inhibitor | 0.81 | CYP3A4 substrate | 0.021 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 5.399 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.954 | Hepatotoxicity | 0.111 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.774 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.097 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.77 | IGC50 | 5.021 |
| LC50FM | 5.901 | LC50DM | 5.679 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.25 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.015 | NR-Aromatase | 0.6 |
| NR-ER | 0.297 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.835 | SR-ARE | 0.601 |
| SR-ATAD5 | 0.446 | SR-HSE | 0.465 |
| SR-MMP | 0.928 | SR-p53 | 0.778 |
Similar covalent drugs
No similar covalent drugs found for this compound.