Compound information
- Natural Products
- ZC51690
- Molecular Formula
- C6H3ClO2
- Molecular Weight
- 141.982157016 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1,4-benzoquinone
- InChI
- InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
- InChI Key
- WOGWYSWDBYCVDY-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(Cl)=C1
- Source
- ZINC000001606709
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 9 | Ring Count | 1 |
Heteroatom Count | 3 | Rotatable Bond Count | 0 |
Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
Topological Polar Surface Area | 34.14 Å2 | LogP | 0.987 |
LogS | -1.415 | LogD | 1.258 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.101 | Pgp substrate | 0.002 |
HIA | 0.963 | F20 % | 0.991 |
F30 % | 0.906 | Caco-2 | -4.719 |
MDCK | -4.309 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.996 | PPB | 82.561 |
VD | 0.659 | Fu | 0.614 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.412 |
CYP2A6 substrate | 0.421 | CYP2B6 substrate | 0.379 |
CYP2C19 inhibitor | 0.383 | CYP2C19 substrate | 0.403 |
CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.207 |
CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.217 |
CYP2D6 substrate | 0.099 | CYP2E1 substrate | 0.514 |
CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.036 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.768 | CL | 6.834 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.23 | Hepatotoxicity | 0.992 |
Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.99 |
FDAMDD | 0.621 | Skin Sensitization | 0.994 |
Carcinogenicity | 0.98 | Eye Corrosion | 1.0 |
Eye Irritation | 0.983 | Respiratory Toxicity | 0.995 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.047 | IGC50 | 5.147 |
LC50FM | 5.837 | LC50DM | 6.03 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.154 | NR-AR-LBD | 0.811 |
NR-AhR | 0.056 | NR-Aromatase | 0.837 |
NR-ER | 0.195 | NR-ER-LBD | 0.537 |
NR-PPAR-gamma | 0.915 | SR-ARE | 0.964 |
SR-ATAD5 | 0.746 | SR-HSE | 0.943 |
SR-MMP | 0.925 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.