Canonical Smiles : C(C1C(C(C(C(O1)Occ2C(C(C(C(O2)O)O)O)Oc3C(C(C(C(O3)Co)O)O)O)O)O)O)O
Inchi Key : Omdqufiynpyjfm-Xkdahuresa-N
IUPAC : (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-Trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Methoxy]Oxane-3,4,5-Triol
Pubchem ID : 439336
Smiles : OCC1OC(OCC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.17
Volume : 434.858
Density : 1.159
nHA : 16
nHD : 11
nRot : 7
nRing : 3
Max Ring : 6
nHet: 16
fChar : 0
nRig : 18
Flexibility : 0.389
Stereo Centers : 15
TPSA : 268.68
logS : 0.414
logP: -4.178
logD7.4 : -2.946
ABSORPTION
Caco-2 Permeability : -6.235
MDCK Permeability : 0.000687522
Pgp-inhibitor : 0.001
Pgp-substrate : 0.89
HIA : 0.999
F20% : 0.98
F30% : 1
DISTRIBUTION
PPB : 0.104257
VD : 0.189
BBB Penetration : 0.417
Fu : 0.596294
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.006
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.052
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.067
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.154
SAscore : 4.839
Fsp : 1
MCE-18 : 68
NPscore : 1.843
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 : 0.054
H-HT : 0.053
DILI : 0.103
AMES Toxicity : 0.105
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0
Skin Sensitization : 0.005
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.005
Bioconcentration Factor : 0.156
IGC50 : 1.945
LC50FM : 0.324
LC50DM : 2.877
NR-AR : 0.154
NR-AR-LBD: 0.247
NR-AhR : 0.003
NR-Aromatase : 0.011
NR-ER : 0.43
NR-ER-LBD : 0.455
NR-PPAR-gamma : 0.008
SR-ARE : 0.067
SR-ATAD5 : 0.901
SR-HSE : 0.005
SR-MMP : 0.014
SR-p53 : 0.01
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 : 0.767
t1/2 : 0.537
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