Canonical Smiles : Cc1C(C(C(C(O1)Occ2C(C(C(C(O2)Occ3=Cc=Cc=C3)O)O)O)O)O)O
Inchi Key : Smumbcrexhtkfn-Vzouqobnsa-N
IUPAC : (2S,3R,4R,5R,6R)-2-Methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-Phenylmethoxyoxan-2-Yl]Methoxy]Oxane-3,4,5-Triol
Pubchem ID : 10549806
Smiles : CC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.17
Volume : 391.504
Density : 1.063
nHA : 10
nHD : 6
nRot : 6
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 10
TPSA : 158.3
logS : -0.873
logP: -1.21
logD7.4 : -0.106
ABSORPTION
Caco-2 Permeability : -5.422
MDCK Permeability : 0.000163683
Pgp-inhibitor : 0.009
Pgp-substrate : 0.448
HIA : 0.967
F20% : 0.558
F30% : 0.981
DISTRIBUTION
PPB : 0.220685
VD : 0.378
BBB Penetration : 0.356
Fu : 0.563139
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.036
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.1
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.302
SAscore : 4.099
Fsp : 0.684
MCE-18 : 72.5
NPscore : 1.488
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 : 0.047
H-HT : 0.042
DILI : 0.103
AMES Toxicity : 0.325
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.001
Skin Sensitization : 0.027
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.019
Bioconcentration Factor : 0.513
IGC50 : 3.332
LC50FM : 2.406
LC50DM : 4.983
NR-AR : 0.14
NR-AR-LBD: 0.134
NR-AhR : 0.004
NR-Aromatase : 0.01
NR-ER : 0.292
NR-ER-LBD : 0.276
NR-PPAR-gamma : 0.013
SR-ARE : 0.042
SR-ATAD5 : 0.313
SR-HSE : 0.007
SR-MMP : 0.016
SR-p53 : 0.013
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 : 1.249
t1/2 : 0.322
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