Compound information
- Natural Products
- ZC166456
- Molecular Formula
- C10H13NO2
- Molecular Weight
- 179.094628656 g/mol
- Structure
-
- IUPAC Name
- (4E)-4-hydroxyimino-2-isopropyl-5-methyl-cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+
- InChI Key
- LFDOSYRMCCGDBT-PKNBQFBNSA-N
- SMILES
- CC1=CC(=O)C(C(C)C)=C/C1=N\O
- Source
- ZINC000100459574
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.66 Å2 | LogP | 2.808 |
| LogS | -2.512 | LogD | 1.431 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.21 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.644 |
| F30 % | 0.575 | Caco-2 | -4.675 |
| MDCK | -4.339 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 62.27 |
| VD | 0.789 | Fu | 1.03 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.346 |
| CYP2A6 substrate | 0.392 | CYP2B6 substrate | 0.392 |
| CYP2C19 inhibitor | 0.77 | CYP2C19 substrate | 0.493 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.62 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.989 |
| CYP2D6 substrate | 0.041 | CYP2E1 substrate | 0.517 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.07 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.903 | CL | 4.819 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.056 | Rat Oral Acute Toxicity | 0.941 |
| FDAMDD | 0.139 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.885 | Eye Corrosion | 0.241 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.488 | IGC50 | 3.63 |
| LC50FM | 5.023 | LC50DM | 6.157 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.447 | NR-Aromatase | 0.185 |
| NR-ER | 0.224 | NR-ER-LBD | 0.544 |
| NR-PPAR-gamma | 0.822 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.576 | SR-HSE | 0.893 |
| SR-MMP | 0.896 | SR-p53 | 0.839 |
Similar covalent drugs
No similar covalent drugs found for this compound.