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 inhibitors

CI000027

Similarity Score: 0.52

CI000033

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.