Canonical Smiles : C1=CC(=O)C=CC1=O
Inchi Key : AZQWKYJCGOJGHM-UHFFFAOYSA-N
IUPAC : cyclohexa-2,5-diene-1,4-dione
Pubchem ID : 4650
Smiles : O=C1C=CC(=O)C=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 108.02
Volume : 110.811
Density : 0.975
nHA : 2
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 34.14
logS : -1.184
logP: 0.281
logD7.4 : 0.253
ABSORPTION
Caco-2 Permeability : -4.482
MDCK Permeability : 0.0000219489
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.881964
VD : 1.556
BBB Penetration : 0.98
Fu : 0.0696506
METABOLISM
CYP 1A2 inhibitor : 0.28
CYP 1A2 substrate : 0.146
CYP 2C19 inhibitor : 0.088
CYP 2C19 substrate : 0.383
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.092
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.268
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.211
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MEDICINAL CHEMISTRY
QED : 0.417
SAscore : 2.355
Fsp : 0
MCE-18 : 5
NPscore : 0.585
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.46
DILI : 0.049
AMES Toxicity : 0.131
Rat Oral Acute Toxicity : 0.903
FDAMDD : 0.883
Skin Sensitization : 0.956
Carcinogencity : 0.775
Eye Corrosion : 0.991
Eye Irritation : 0.983
Respiratory Toxicity : 0.98
Bioconcentration Factor : 0.732
IGC50 : 4.398
LC50FM : 5.073
LC50DM : 4.743
NR-AR : 0.762
NR-AR-LBD: 0.934
NR-AhR : 0.011
NR-Aromatase : 0.649
NR-ER : 0.147
NR-ER-LBD : 0.413
NR-PPAR-gamma : 0.171
SR-ARE : 0.914
SR-ATAD5 : 0.093
SR-HSE : 0.877
SR-MMP : 0.085
SR-p53 : 0.033
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.034
t1/2 : 0.931
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