Canonical Smiles : C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O
Inchi Key : NJMQSVWMCODQIP-FQXXIRCGSA-N
IUPAC : (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol
Pubchem ID : 14079045
Smiles : C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.15
Volume : 374.208
Density : 1.075
nHA : 10
nHD : 6
nRot : 7
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 17
Flexibility : 0.412
Stereo Centers : 8
TPSA : 158.3
logS : -0.779
logP: -1.189
logD7.4 : -0.527
ABSORPTION
Caco-2 Permeability : -5.678
MDCK Permeability : 0.000257092
Pgp-inhibitor : 0.005
Pgp-substrate : 0.188
HIA : 0.968
F20% : 0.961
F30% : 0.974
DISTRIBUTION
PPB : 0.204552
VD : 0.367
BBB Penetration : 0.403
Fu : 0.600783
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.057
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.117
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.039
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 4.193
Fsp : 0.667
MCE-18 : 72
NPscore : 2.075
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 : 0.105
H-HT : 0.066
DILI : 0.075
AMES Toxicity : 0.226
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.001
Skin Sensitization : 0.045
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.007
Bioconcentration Factor : 0.299
IGC50 : 2.3
LC50FM : 1.29
LC50DM : 4.104
NR-AR : 0.02
NR-AR-LBD: 0.191
NR-AhR : 0.005
NR-Aromatase : 0.316
NR-ER : 0.125
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.021
SR-ARE : 0.085
SR-ATAD5 : 0.575
SR-HSE : 0.009
SR-MMP : 0.017
SR-p53 : 0.205
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 : 1.196
t1/2 : 0.452
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