Canonical Smiles : C1=Cc=C(C=C1)Cc(=Nos(=O)(=O)[O-])Sc2C(C(C(C(O2)Co)O)O)O
Inchi Key : Qqglqyqxukhwpx-Rfezblslsa-M
IUPAC : [(Z)-[2-Phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylethylidene]Amino] Sulfate
Pubchem ID : 21600402
Smiles : O=S(=O)(O)ON=C(Cc1ccccc1)SC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 409.05
Volume : 350.168
Density : 1.168
nHA : 10
nHD : 5
nRot : 7
nRing : 2
Max Ring : 6
nHet: 12
fChar : 0
nRig : 15
Flexibility : 0.467
Stereo Centers : 5
TPSA : 166.11
logS : -0.498
logP: -0.563
logD7.4 : -0.753
ABSORPTION
Caco-2 Permeability : -5.901
MDCK Permeability : 0.0000525885
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.977
F20% : 0.937
F30% : 0.997
DISTRIBUTION
PPB : 0.790956
VD : 0.677
BBB Penetration : 0.209
Fu : 0.339648
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.886
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.13
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.168
SAscore : 4.112
Fsp : 0.5
MCE-18 : 55.619
NPscore : 0.942
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.548
DILI : 0.978
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.345
FDAMDD : 0.017
Skin Sensitization : 0.064
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.169
Bioconcentration Factor : 0.364
IGC50 : 2.315
LC50FM : 3.881
LC50DM : 4.544
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.018
NR-Aromatase : 0.01
NR-ER : 0.338
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.008
SR-ARE : 0.042
SR-ATAD5 : 0.005
SR-HSE : 0.003
SR-MMP : 0.006
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.644
t1/2 : 0.49
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