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Details of : β-D-glucoside
Canonical Smiles : [C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O)CO
Inchi Key : WQZGKKKJIJFFOK-VFUOTHLCSA-N
IUPAC : C6H11O6R
Pubchem ID : CHEBI:22798
Smiles : OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.06
Volume : 156.517
Density : 1.15
nHA : 6
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 5
TPSA : 110.38
logS : -0.093
logP: -2.101
logD7.4 : -2.414
ABSORPTION
Caco-2 Permeability : -5.39
MDCK Permeability : 0.000320475
Pgp-inhibitor : 0.004
Pgp-substrate : 0.109
HIA : 0.836
F20% : 0.036
F30% : 0.984
DISTRIBUTION
PPB : 0.136459
VD : 0.411
BBB Penetration : 0.301
Fu : 0.797246
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.216
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.129
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.29
SAscore : 3.595
Fsp : 1
MCE-18 : 22.667
NPscore : 2.627
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 : 0.061
H-HT : 0.049
DILI : 0.044
AMES Toxicity : 0.457
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.002
Skin Sensitization : 0.237
Carcinogencity : 0.03
Eye Corrosion : 0.005
Eye Irritation : 0.733
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.263
IGC50 : 0.925
LC50FM : 0.913
LC50DM : 2.102
NR-AR : 0.637
NR-AR-LBD: 0.033
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.406
NR-ER-LBD : 0.164
NR-PPAR-gamma : 0.002
SR-ARE : 0.048
SR-ATAD5 : 0.013
SR-HSE : 0.006
SR-MMP : 0.006
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
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 : 1.602
t1/2 : 0.821
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