Compound information
- Natural Products
- ZC172039
- Molecular Formula
- C10H13NO2
- Molecular Weight
- 179.094628656 g/mol
- Structure
-
- IUPAC Name
- (4Z)-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-LUAWRHEFSA-N
- SMILES
- CC1=CC(=O)C(C(C)C)=C/C1=N/O
- Source
- ZINC000103554264
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 | 2.777 |
| LogS | -2.387 | LogD | 1.911 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.399 | Pgp substrate | 0.001 |
| HIA | 0.914 | F20 % | 0.983 |
| F30 % | 0.133 | Caco-2 | -4.684 |
| MDCK | -4.504 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 89.784 |
| VD | 0.943 | Fu | 1.142 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.318 |
| CYP2A6 substrate | 0.392 | CYP2B6 substrate | 0.382 |
| CYP2C19 inhibitor | 0.732 | CYP2C19 substrate | 0.472 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.838 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.954 |
| CYP2D6 substrate | 0.035 | CYP2E1 substrate | 0.436 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 0.066 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.767 | CL | 4.778 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.468 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.971 |
| FDAMDD | 0.204 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.221 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.386 | IGC50 | 3.04 |
| LC50FM | 5.528 | LC50DM | 5.855 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.154 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.032 | NR-Aromatase | 0.028 |
| NR-ER | 0.171 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.679 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.297 | SR-HSE | 0.118 |
| SR-MMP | 0.037 | SR-p53 | 0.244 |
Similar covalent drugs
No similar covalent drugs found for this compound.