Compound information
- Natural Products
- NACP116236
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.047678464 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxyimino-2-methyl-cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,10H,1H3
- InChI Key
- RHJFWUBYCHBQCZ-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=NO)C=C1C
- CAS
- SuperClass
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- SubClass
- Oximes
- Source
- CNP0254335
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.66 Å2 | LogP | 1.458 |
| LogS | -1.534 | LogD | 0.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.024 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.925 | Caco-2 | -4.769 |
| MDCK | -4.379 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.425 | PPB | 69.872 |
| VD | 0.461 | Fu | 0.426 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.382 |
| CYP2A6 substrate | 0.423 | CYP2B6 substrate | 0.364 |
| CYP2C19 inhibitor | 0.227 | CYP2C19 substrate | 0.4 |
| CYP2C8 substrate | 0.5 | CYP2C9 inhibitor | 0.386 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.668 |
| CYP2D6 substrate | 0.084 | CYP2E1 substrate | 0.474 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.018 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.836 | CL | 2.762 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.871 | Rat Oral Acute Toxicity | 0.996 |
| FDAMDD | 0.698 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.075 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.995 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.627 | IGC50 | 4.784 |
| LC50FM | 5.54 | LC50DM | 5.508 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.097 | NR-AR-LBD | 0.553 |
| NR-AhR | 0.069 | NR-Aromatase | 0.519 |
| NR-ER | 0.213 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.875 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.624 | SR-HSE | 0.858 |
| SR-MMP | 0.954 | SR-p53 | 0.278 |
Similar covalent drugs
No similar covalent drugs found for this compound.