Canonical Smiles : C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)(CO)O
Inchi Key : GZSQKOFXMZDKPV-UHFFFAOYSA-N
IUPAC : 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol
Pubchem ID : 13893574
Smiles : OCC1(O)COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.17
Volume : 391.504
Density : 1.063
nHA : 10
nHD : 6
nRot : 8
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 17
Flexibility : 0.471
Stereo Centers : 8
TPSA : 158.3
logS : -0.768
logP: -1.117
logD7.4 : -0.668
ABSORPTION
Caco-2 Permeability : -5.578
MDCK Permeability : 0.000239904
Pgp-inhibitor : 0.006
Pgp-substrate : 0.133
HIA : 0.983
F20% : 0.952
F30% : 0.985
DISTRIBUTION
PPB : 0.230944
VD : 0.359
BBB Penetration : 0.39
Fu : 0.520248
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.197
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.056
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.114
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.04
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MEDICINAL CHEMISTRY
QED : 0.268
SAscore : 4.232
Fsp : 0.684
MCE-18 : 71.25
NPscore : 2.134
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.109
H-HT : 0.074
DILI : 0.042
AMES Toxicity : 0.144
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.001
Skin Sensitization : 0.067
Carcinogencity : 0.048
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.006
Bioconcentration Factor : 0.327
IGC50 : 2.251
LC50FM : 1.293
LC50DM : 4.239
NR-AR : 0.013
NR-AR-LBD: 0.088
NR-AhR : 0.005
NR-Aromatase : 0.689
NR-ER : 0.13
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.04
SR-ARE : 0.095
SR-ATAD5 : 0.397
SR-HSE : 0.009
SR-MMP : 0.016
SR-p53 : 0.298
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 : 1.17
t1/2 : 0.415
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