Canonical Smiles : Cc1=Cc(=O)C2=C(C1=O)C(=Cc=C2)O
Inchi Key : Zmoigghusnhcab-Uhfffaoysa-N
IUPAC : 8-Hydroxy-2-Methylnaphthalene-1,4-Dione
Pubchem ID : 375105
Smiles : CC1=CC(=O)c2cccc(O)c2C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.05
Volume : 192.251
Density : 0.978
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 0
TPSA : 54.37
logS : -3.141
logP: 2.34
logD7.4 : 2.081
ABSORPTION
Caco-2 Permeability : -4.612
MDCK Permeability : 0.0000181806
Pgp-inhibitor : 0.021
Pgp-substrate : 0
HIA : 0.005
F20% : 0.003
F30% : 0.597
DISTRIBUTION
PPB : 0.94726
VD : 0.43
BBB Penetration : 0.154
Fu : 0.0235742
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.564
CYP 2C19 inhibitor : 0.589
CYP 2C19 substrate : 0.078
CYP 2C9 inhibitor : 0.695
CYP 2C9 substrate : 0.687
CYP 2D6 inhibitor : 0.888
CYP 2D6 substrate : 0.235
CYP 3A4 inhibitor : 0.712
CYP 3A4 substrate : 0.157
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MEDICINAL CHEMISTRY
QED : 0.674
SAscore : 2.253
Fsp : 0.091
MCE-18 : 24
NPscore : 1.836
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.182
DILI : 0.474
AMES Toxicity : 0.907
Rat Oral Acute Toxicity : 0.951
FDAMDD : 0.904
Skin Sensitization : 0.884
Carcinogencity : 0.751
Eye Corrosion : 0.341
Eye Irritation : 0.991
Respiratory Toxicity : 0.549
Bioconcentration Factor : 1.102
IGC50 : 5.133
LC50FM : 5.762
LC50DM : 6.164
NR-AR : 0.015
NR-AR-LBD: 0.24
NR-AhR : 0.969
NR-Aromatase : 0.498
NR-ER : 0.478
NR-ER-LBD : 0.491
NR-PPAR-gamma : 0.754
SR-ARE : 0.941
SR-ATAD5 : 0.422
SR-HSE : 0.636
SR-MMP : 0.912
SR-p53 : 0.903
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.316
t1/2 : 0.554
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