Canonical Smiles : C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Inchi Key : HDTRYLNUVZCQOY-SBAFDXSCSA-N
IUPAC : 2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
Pubchem ID : 91696341
Smiles : OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.12
Volume : 295.688
Density : 1.157
nHA : 11
nHD : 8
nRot : 4
nRing : 2
Max Ring : 6
nHet: 11
fChar : 0
nRig : 12
Flexibility : 0.333
Stereo Centers : 10
TPSA : 189.53
logS : 0.065
logP: -3.279
logD7.4 : -2.407
ABSORPTION
Caco-2 Permeability : -5.871
MDCK Permeability : 0.000514785
Pgp-inhibitor : 0.003
Pgp-substrate : 0.849
HIA : 0.99
F20% : 0.817
F30% : 0.998
DISTRIBUTION
PPB : 0.144609
VD : 0.291
BBB Penetration : 0.429
Fu : 0.664363
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.081
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.092
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.243
SAscore : 4.106
Fsp : 1
MCE-18 : 45.333
NPscore : 1.579
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.068
DILI : 0.208
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.001
Skin Sensitization : 0.015
Carcinogencity : 0.015
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.226
IGC50 : 1.617
LC50FM : 0.427
LC50DM : 2.334
NR-AR : 0.328
NR-AR-LBD: 0.123
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.376
NR-ER-LBD : 0.313
NR-PPAR-gamma : 0.004
SR-ARE : 0.04
SR-ATAD5 : 0.681
SR-HSE : 0.006
SR-MMP : 0.009
SR-p53 : 0.005
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 : 1.253
t1/2 : 0.604
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