Canonical Smiles : Cc(C1=C(C2=Cc=Cc=C2C(=O)C1=O)[O-])C3=C(C4=Cc=Cc=C4C(=O)C3=O)[O-].[Na+].[Na+]
Inchi Key : Zpvlpblvafmmjl-Uhfffaoysa-L
IUPAC : Disodium;2-[1-(1-Oxido-3,4-Dioxonaphthalen-2-Yl)Ethyl]-3,4-Dioxonaphthalen-1-Olate
Pubchem ID : 70697869
Smiles : CC(C1=C([O-])c2ccccc2C(=O)C1=O)C1=C([O-])c2ccccc2C(=O)C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.06
Volume : 373.31
Density : 0.997
nHA : 6
nHD : 0
nRot : 2
nRing : 4
Max Ring : 10
nHet: 6
fChar : -2
nRig : 26
Flexibility : 0.077
Stereo Centers : 0
TPSA : 114.4
logS : -5.761
logP: 2.173
logD7.4 : 1.131
ABSORPTION
Caco-2 Permeability : -4.719
MDCK Permeability : 0.000037926
Pgp-inhibitor : 0.915
Pgp-substrate : 0
HIA : 0.004
F20% : 0.004
F30% : 0.509
DISTRIBUTION
PPB : 1.07174
VD : 0.314
BBB Penetration : 0.005
Fu : 0.00227892
METABOLISM
CYP 1A2 inhibitor : 0.806
CYP 1A2 substrate : 0.108
CYP 2C19 inhibitor : 0.377
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.919
CYP 2C9 substrate : 0.063
CYP 2D6 inhibitor : 0.093
CYP 2D6 substrate : 0.021
CYP 3A4 inhibitor : 0.108
CYP 3A4 substrate : 0.078
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MEDICINAL CHEMISTRY
QED : 0.717
SAscore : 3.184
Fsp : 0.091
MCE-18 : 50
NPscore : 0.304
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 2
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.991
DILI : 0.981
AMES Toxicity : 0.901
Rat Oral Acute Toxicity : 0.951
FDAMDD : 0.348
Skin Sensitization : 0.755
Carcinogencity : 0.854
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.1
Bioconcentration Factor : 1.514
IGC50 : 5.612
LC50FM : 4.755
LC50DM : 4.735
NR-AR : 0.008
NR-AR-LBD: 0.104
NR-AhR : 0.961
NR-Aromatase : 0.167
NR-ER : 0.057
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.207
SR-ARE : 0.953
SR-ATAD5 : 0.006
SR-HSE : 0.327
SR-MMP : 0.909
SR-p53 : 0.88
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.797
t1/2 : 0.028
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