Compound information
- Natural Products
- ZC738247
- Molecular Formula
- C12H7ClO2
- Molecular Weight
- 218.013457144 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-phenyl-1,4-benzoquinone
- InChI
- InChI=1S/C12H7ClO2/c13-10-7-11(14)9(6-12(10)15)8-4-2-1-3-5-8/h1-7H
- InChI Key
- IXHICAABNXHFRI-UHFFFAOYSA-N
- SMILES
- O=C1C=C(c2ccccc2)C(=O)C=C1Cl
- Source
- ZINC000000163101
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 15 | Ring Count | 2 |
Heteroatom Count | 3 | Rotatable Bond Count | 1 |
Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
Topological Polar Surface Area | 34.14 Å2 | LogP | 2.554 |
LogS | -3.26 | LogD | 2.76 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.187 | Pgp substrate | 0.001 |
HIA | 0.962 | F20 % | 0.991 |
F30 % | 0.849 | Caco-2 | -4.658 |
MDCK | -4.314 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.994 | PPB | 83.472 |
VD | 0.577 | Fu | 1.44 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.427 |
CYP2A6 substrate | 0.491 | CYP2B6 substrate | 0.605 |
CYP2C19 inhibitor | 0.887 | CYP2C19 substrate | 0.581 |
CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.997 |
CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.418 |
CYP2D6 substrate | 0.06 | CYP2E1 substrate | 0.436 |
CYP3A4 inhibitor | 0.161 | CYP3A4 substrate | 0.337 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.813 | CL | 6.159 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.022 | Hepatotoxicity | 0.997 |
Mutagenicity | 0.982 | Rat Oral Acute Toxicity | 0.966 |
FDAMDD | 0.568 | Skin Sensitization | 0.985 |
Carcinogenicity | 0.864 | Eye Corrosion | 0.999 |
Eye Irritation | 0.976 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.461 | IGC50 | 4.849 |
LC50FM | 6.346 | LC50DM | 5.789 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.296 | NR-AR-LBD | 0.634 |
NR-AhR | 0.14 | NR-Aromatase | 0.825 |
NR-ER | 0.637 | NR-ER-LBD | 0.646 |
NR-PPAR-gamma | 0.882 | SR-ARE | 0.968 |
SR-ATAD5 | 0.786 | SR-HSE | 0.886 |
SR-MMP | 0.989 | SR-p53 | 0.902 |
Similar covalent drugs
No similar covalent drugs found for this compound.