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 inhibitors

CI000053

Similarity Score: 1.00

CI000033

Similarity Score: 0.56



Similar covalent drugs

No similar covalent drugs found for this compound.