Compound information
- Natural Products
- NACP132184
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.047678464 g/mol
- Structure
-
- IUPAC Name
- 4-imino-2-methoxy-cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C7H7NO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8H,1H3
- InChI Key
- UGVHZRHUMVCXDM-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=N)C=C1OC
- CAS
- SuperClass
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- SubClass
- Quinonimines
- Source
- CNP0141181
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 | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.15 Å2 | LogP | 0.025 |
| LogS | -0.424 | LogD | 0.814 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.967 |
| F30 % | 0.111 | Caco-2 | -4.629 |
| MDCK | -4.365 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.632 | PPB | 70.4 |
| VD | 0.709 | Fu | 0.381 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.786 | CYP1A2 substrate | 0.434 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.417 |
| CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.398 |
| CYP2C8 substrate | 0.505 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.112 | CYP2E1 substrate | 0.574 |
| CYP3A4 inhibitor | 0.412 | CYP3A4 substrate | 0.011 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 5.44 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.99 |
| FDAMDD | 0.681 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.95 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.529 | IGC50 | 4.86 |
| LC50FM | 5.635 | LC50DM | 5.693 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.088 | NR-AR-LBD | 0.869 |
| NR-AhR | 0.006 | NR-Aromatase | 0.726 |
| NR-ER | 0.196 | NR-ER-LBD | 0.532 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.93 |
| SR-MMP | 0.787 | SR-p53 | 0.886 |
Similar covalent drugs
No similar covalent drugs found for this compound.