Canonical Smiles : C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
Inchi Key : NIBVDXPSJBYJFT-ZQSKZDJDSA-N
IUPAC : (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 440140
Smiles : C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.17
Volume : 434.858
Density : 1.159
nHA : 16
nHD : 11
nRot : 8
nRing : 3
Max Ring : 6
nHet: 16
fChar : 0
nRig : 17
Flexibility : 0.471
Stereo Centers : 14
TPSA : 268.68
logS : 0.413
logP: -4.101
logD7.4 : -2.895
ABSORPTION
Caco-2 Permeability : -6.288
MDCK Permeability : 0.000589297
Pgp-inhibitor : 0.001
Pgp-substrate : 0.903
HIA : 0.999
F20% : 0.994
F30% : 1
DISTRIBUTION
PPB : 0.0905079
VD : 0.196
BBB Penetration : 0.383
Fu : 0.611822
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.012
CYP 2C19 inhibitor : 0.001
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.036
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.07
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.146
SAscore : 4.988
Fsp : 1
MCE-18 : 69.444
NPscore : 1.688
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 : 0.091
H-HT : 0.066
DILI : 0.076
AMES Toxicity : 0.093
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0
Skin Sensitization : 0.012
Carcinogencity : 0.007
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.005
Bioconcentration Factor : 0.117
IGC50 : 1.753
LC50FM : -0.124
LC50DM : 2.394
NR-AR : 0.04
NR-AR-LBD: 0.225
NR-AhR : 0.003
NR-Aromatase : 0.013
NR-ER : 0.351
NR-ER-LBD : 0.409
NR-PPAR-gamma : 0.007
SR-ARE : 0.083
SR-ATAD5 : 0.877
SR-HSE : 0.005
SR-MMP : 0.015
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.888
t1/2 : 0.487
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