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Details of : Nitroblue Tetrazolium Chlorides
Canonical Smiles : COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]
Inchi Key : FSVCQIDHPKZJSO-UHFFFAOYSA-L
IUPAC : 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride
Pubchem ID : 9281
Smiles : COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 746.23
Volume : 734.015
Density : 1.017
nHA : 16
nHD : 0
nRot : 11
nRing : 8
Max Ring : 6
nHet: 16
fChar : 2
nRig : 48
Flexibility : 0.229
Stereo Centers : 0
TPSA : 173.92
logS : -9.212
logP: 8.424
logD7.4 : 5.569
ABSORPTION
Caco-2 Permeability : -5.241
MDCK Permeability : 0.000092821
Pgp-inhibitor : 1
Pgp-substrate : 0.971
HIA : 0.09
F20% : 0.892
F30% : 0.991
DISTRIBUTION
PPB : 1.02346
VD : 0.734
BBB Penetration : 0.043
Fu : 0.00454866
METABOLISM
CYP 1A2 inhibitor : 0.327
CYP 1A2 substrate : 0.129
CYP 2C19 inhibitor : 0.617
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.933
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.315
CYP 3A4 inhibitor : 0.666
CYP 3A4 substrate : 0.915
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MEDICINAL CHEMISTRY
QED : 0.084
SAscore : 3.428
Fsp : 0.05
MCE-18 : 44
NPscore : -0.43
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.339
H-HT : 0.225
DILI : 1
AMES Toxicity : 0.112
Rat Oral Acute Toxicity : 0.148
FDAMDD : 0.359
Skin Sensitization : 0.375
Carcinogencity : 0.499
Eye Corrosion : 0.003
Eye Irritation : 0.863
Respiratory Toxicity : 0.162
Bioconcentration Factor : 2.966
IGC50 : 5.661
LC50FM : 7.147
LC50DM : 5.639
NR-AR : 0.524
NR-AR-LBD: 0.719
NR-AhR : 0.753
NR-Aromatase : 0.456
NR-ER : 0.999
NR-ER-LBD : 0.808
NR-PPAR-gamma : 0.016
SR-ARE : 0.973
SR-ATAD5 : 0.97
SR-HSE : 0.023
SR-MMP : 0.923
SR-p53 : 0.353
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.202
t1/2 : 0.002
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