Compound information
- Natural Products
- ZC1629020
- Molecular Formula
- C16H16O2
- Molecular Weight
- 240.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-(4-butylphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C16H16O2/c1-2-3-4-12-5-7-13(8-6-12)15-11-14(17)9-10-16(15)18/h5-11H,2-4H2,1H3
- InChI Key
- ADAKHPZSQYIATR-UHFFFAOYSA-N
- SMILES
- CCCCc1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000002424324
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.592 |
| LogS | -4.612 | LogD | 3.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.927 | Pgp substrate | 0.018 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.833 | Caco-2 | -4.706 |
| MDCK | -4.439 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 93.637 |
| VD | 0.952 | Fu | 1.901 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.632 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.754 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.863 |
| CYP2D6 substrate | 0.309 | CYP2E1 substrate | 0.445 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.22 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 4.87 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.841 | Hepatotoxicity | 0.732 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.625 |
| FDAMDD | 0.843 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.207 | Eye Corrosion | 0.09 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.884 | IGC50 | 5.519 |
| LC50FM | 6.597 | LC50DM | 6.181 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.415 |
| NR-AhR | 0.028 | NR-Aromatase | 0.837 |
| NR-ER | 0.578 | NR-ER-LBD | 0.575 |
| NR-PPAR-gamma | 0.895 | SR-ARE | 0.938 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.879 |
| SR-MMP | 0.988 | SR-p53 | 0.818 |
Similar covalent drugs
No similar covalent drugs found for this compound.