Compound information
- Natural Products
- ZC57086
- Molecular Formula
- C9H11NO3
- Molecular Weight
- 181.073893212 g/mol
- Structure
-
- IUPAC Name
- (4E)-2-methoxy-4-[(methoxyamino)methylene]cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C9H11NO3/c1-12-9-5-7(6-10-13-2)3-4-8(9)11/h3-6,10H,1-2H3/b7-6+
- InChI Key
- GFHNZIGSUNEQSB-VOTSOKGWSA-N
- SMILES
- CON/C=C1\C=CC(=O)C(OC)=C1
- Source
- ZINC000059493413
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 0.915 |
| LogS | -1.765 | LogD | 1.006 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.279 | Caco-2 | -4.6 |
| MDCK | -4.532 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 63.52 |
| VD | 0.839 | Fu | 0.473 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.07 | CYP1A2 substrate | 0.59 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.543 |
| CYP2C8 substrate | 0.54 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.158 |
| CYP2D6 substrate | 0.475 | CYP2E1 substrate | 0.546 |
| CYP3A4 inhibitor | 0.325 | CYP3A4 substrate | 0.022 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.848 | CL | 9.175 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.258 | Rat Oral Acute Toxicity | 0.976 |
| FDAMDD | 0.583 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.397 | Eye Corrosion | 0.624 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.492 | IGC50 | 3.722 |
| LC50FM | 4.363 | LC50DM | 5.822 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.019 | NR-Aromatase | 0.025 |
| NR-ER | 0.173 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.408 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.679 |
| SR-MMP | 0.02 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.