Canonical Smiles : C(C1C(C(C(O1)(CO)OCC2C(C(C(O2)(CO)OCC3C(C(C(O3)(CO)O)O)O)O)O)O)O)O
Inchi Key : ZFTFOHBYVDOAMH-XNOIKFDKSA-N
IUPAC : (2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
Pubchem ID : 440946
Smiles : OCC1OC(CO)(OCC2OC(CO)(OCC3OC(O)(CO)C(O)C3O)C(O)C2O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.17
Volume : 434.858
Density : 1.159
nHA : 16
nHD : 11
nRot : 10
nRing : 3
Max Ring : 5
nHet: 16
fChar : 0
nRig : 15
Flexibility : 0.667
Stereo Centers : 12
TPSA : 268.68
logS : 0.346
logP: -3.828
logD7.4 : -2.435
ABSORPTION
Caco-2 Permeability : -6.404
MDCK Permeability : 0.000556914
Pgp-inhibitor : 0.001
Pgp-substrate : 0.96
HIA : 0.999
F20% : 1
F30% : 0.996
DISTRIBUTION
PPB : 0.0674837
VD : 0.155
BBB Penetration : 0.305
Fu : 0.609955
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.001
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.017
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.08
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.132
SAscore : 5.423
Fsp : 1
MCE-18 : 72
NPscore : 1.138
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 : 0.281
H-HT : 0.099
DILI : 0.085
AMES Toxicity : 0.065
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0
Skin Sensitization : 0.096
Carcinogencity : 0.003
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.001
Bioconcentration Factor : -0.139
IGC50 : 0.716
LC50FM : -0.922
LC50DM : 1.229
NR-AR : 0.005
NR-AR-LBD: 0.185
NR-AhR : 0.002
NR-Aromatase : 0.336
NR-ER : 0.169
NR-ER-LBD : 0.166
NR-PPAR-gamma : 0.01
SR-ARE : 0.225
SR-ATAD5 : 0.833
SR-HSE : 0.004
SR-MMP : 0.013
SR-p53 : 0.574
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 : 1.296
t1/2 : 0.56
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