Compound information
- Natural Products
- NACP65833
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-isopropyl-5-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
- InChI Key
- KEQHJBNSCLWCAE-UHFFFAOYSA-N
- SMILES
- O=C1C=C(C(=O)C=C1C)C(C)C
- CAS
- 490-91-5
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0158912
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.286 |
| LogS | -2.059 | LogD | 1.837 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.283 | Pgp substrate | 0.01 |
| HIA | 0.965 | F20 % | 0.979 |
| F30 % | 0.812 | Caco-2 | -4.553 |
| MDCK | -4.402 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 88.409 |
| VD | 1.179 | Fu | 1.117 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.334 |
| CYP2A6 substrate | 0.335 | CYP2B6 substrate | 0.36 |
| CYP2C19 inhibitor | 0.866 | CYP2C19 substrate | 0.439 |
| CYP2C8 substrate | 0.519 | CYP2C9 inhibitor | 0.79 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.661 |
| CYP2D6 substrate | 0.039 | CYP2E1 substrate | 0.372 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.095 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 10.104 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.988 |
| FDAMDD | 0.544 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.839 | Eye Corrosion | 0.972 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.726 | IGC50 | 4.447 |
| LC50FM | 5.644 | LC50DM | 5.868 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.014 | NR-Aromatase | 0.151 |
| NR-ER | 0.209 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.841 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.577 |
| SR-MMP | 0.565 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.