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Details of : Arabinosyl-Alpha-D-Galactosyl-D-Glucose
Canonical Smiles : OC[C@@H](O)[C@@H](O)[C@H](O)[C@](O)(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
Inchi Key : OZAOTEISPHNWBY-DBEGJVQJSA-N
IUPAC :
Pubchem ID :
Smiles : O=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@](O)(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 474.16
Volume : 414.692
Density : 1.143
nHA : 15
nHD : 12
nRot : 8
nRing : 2
Max Ring : 6
nHet: 15
fChar : 0
nRig : 13
Flexibility : 0.615
Stereo Centers : 13
TPSA : 278.29
logS : -0.479
logP: -3.062
logD7.4 : -3.81
ABSORPTION
Caco-2 Permeability : -6.288
MDCK Permeability : 0.000270505
Pgp-inhibitor : 0.001
Pgp-substrate : 0.988
HIA : 0.989
F20% : 0.991
F30% : 1
DISTRIBUTION
PPB : 0.180991
VD : 0.249
BBB Penetration : 0.294
Fu : 0.580396
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.003
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.039
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.056
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.156
SAscore : 5.272
Fsp : 0.941
MCE-18 : 57.333
NPscore : 1.847
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.289
H-HT : 0.163
DILI : 0.32
AMES Toxicity : 0.06
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0
Skin Sensitization : 0.034
Carcinogencity : 0.003
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.019
Bioconcentration Factor : -0.066
IGC50 : 0.279
LC50FM : -0.359
LC50DM : 1.779
NR-AR : 0.69
NR-AR-LBD: 0.135
NR-AhR : 0.001
NR-Aromatase : 0.031
NR-ER : 0.44
NR-ER-LBD : 0.462
NR-PPAR-gamma : 0.001
SR-ARE : 0.028
SR-ATAD5 : 0.241
SR-HSE : 0.002
SR-MMP : 0.036
SR-p53 : 0.049
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.847
t1/2 : 0.788
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