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Details of : 6)Beta-D-Glucoside
Canonical Smiles : [C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO
Inchi Key :
IUPAC :
Pubchem ID : CHEBI:22798
Smiles : *O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 179.06
Volume : 149.279
Density : 1.199
nHA : 6
nHD : 4
nRot : 2
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 5
TPSA : 99.38
logS : -0.098
logP: -1.7
logD7.4 : -1.869
ABSORPTION
Caco-2 Permeability : -5.454
MDCK Permeability : 0.000215886
Pgp-inhibitor : 0.003
Pgp-substrate : 0.012
HIA : 0.837
F20% : 0.021
F30% : 0.957
DISTRIBUTION
PPB : 0.13145
VD : 0.494
BBB Penetration : 0.271
Fu : 0.83418
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.061
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.36
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.165
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.367
SAscore : 4.478
Fsp : 1
MCE-18 : 22.667
NPscore : 2.21
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.034
DILI : 0.052
AMES Toxicity : 0.485
Rat Oral Acute Toxicity : 0.296
FDAMDD : 0.002
Skin Sensitization : 0.203
Carcinogencity : 0.344
Eye Corrosion : 0.297
Eye Irritation : 0.935
Respiratory Toxicity : 0.055
Bioconcentration Factor : 0.453
IGC50 : 1.647
LC50FM : 1.528
LC50DM : 2.348
NR-AR : 0.605
NR-AR-LBD: 0.428
NR-AhR : 0.006
NR-Aromatase : 0.03
NR-ER : 0.137
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.01
SR-ARE : 0.459
SR-ATAD5 : 0.077
SR-HSE : 0.045
SR-MMP : 0.019
SR-p53 : 0.069
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.834
t1/2 : 0.829
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