Compound information
- Natural Products
- ZC56737
- Molecular Formula
- C8H9NO3
- Molecular Weight
- 167.058243148 g/mol
- Structure
-
- IUPAC Name
- (4Z)-4-[(hydroxyamino)methylene]-2-methoxy-cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,9,11H,1H3/b6-5-
- InChI Key
- WKYQAOKXBUWYNX-WAYWQWQTSA-N
- SMILES
- COC1=C/C(=C\NO)C=CC1=O
- Source
- ZINC000100798170
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.56 Å2 | LogP | 1.097 |
| LogS | -1.253 | LogD | 0.33 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.191 | Pgp substrate | 0.003 |
| HIA | 0.948 | F20 % | 0.993 |
| F30 % | 0.115 | Caco-2 | -5.183 |
| MDCK | -4.836 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.071 | PPB | 71.079 |
| VD | 0.487 | Fu | 0.181 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.877 | CYP1A2 substrate | 0.484 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.456 |
| CYP2C19 inhibitor | 0.058 | CYP2C19 substrate | 0.447 |
| CYP2C8 substrate | 0.497 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.284 | CYP2E1 substrate | 0.385 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.019 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.826 | CL | 7.603 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.977 | Rat Oral Acute Toxicity | 0.99 |
| FDAMDD | 0.613 | Skin Sensitization | 0.926 |
| Carcinogenicity | 0.874 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.837 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.532 | IGC50 | 3.913 |
| LC50FM | 4.438 | LC50DM | 5.928 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.063 | NR-AR-LBD | 0.359 |
| NR-AhR | 0.043 | NR-Aromatase | 0.203 |
| NR-ER | 0.161 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.753 | SR-ARE | 0.52 |
| SR-ATAD5 | 0.446 | SR-HSE | 0.168 |
| SR-MMP | 0.046 | SR-p53 | 0.31 |
Similar covalent drugs
No similar covalent drugs found for this compound.