Canonical Smiles : Coc1Coc(C(C1O)O)Oc2Coc(C(C2O)O)Oc3Coc(C(C3O)O)Oc4Coc(C(C4O)O)Oc
Inchi Key : Ubumszipjfdono-Nbpsdoovsa-N
IUPAC : (2S,3R,4R,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6R)-4,5-Dihydroxy-6-Methoxyoxan-3-Yl]Oxy-4,5-Dihydroxyoxan-3-Yl]Oxy-4,5-Dihydroxyoxan-3-Yl]Oxy-5-Methoxyoxane-3,4-Diol
Pubchem ID : 129539666
Smiles : COC1COC(OC2COC(OC3COC(OC4COC(OC)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 574.21
Volume : 504.276
Density : 1.139
nHA : 17
nHD : 8
nRot : 8
nRing : 4
Max Ring : 6
nHet: 17
fChar : 0
nRig : 24
Flexibility : 0.333
Stereo Centers : 16
TPSA : 244.91
logS : 0.215
logP: -3.59
logD7.4 : -1.846
ABSORPTION
Caco-2 Permeability : -6.284
MDCK Permeability : 0.000259495
Pgp-inhibitor : 0.015
Pgp-substrate : 0.929
HIA : 0.999
F20% : 0.983
F30% : 0.998
DISTRIBUTION
PPB : 0.079528
VD : -0.002
BBB Penetration : 0.337
Fu : 0.60891
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.033
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.023
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.085
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.134
SAscore : 5.109
Fsp : 1
MCE-18 : 81.455
NPscore : 0.81
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 : 0.171
H-HT : 0.03
DILI : 0.023
AMES Toxicity : 0.131
Rat Oral Acute Toxicity : 0.25
FDAMDD : 0
Skin Sensitization : 0.031
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.008
Bioconcentration Factor : 0.668
IGC50 : 3.532
LC50FM : 1.773
LC50DM : 5.325
NR-AR : 0.006
NR-AR-LBD: 0.363
NR-AhR : 0.002
NR-Aromatase : 0.427
NR-ER : 0.236
NR-ER-LBD : 0.483
NR-PPAR-gamma : 0.036
SR-ARE : 0.225
SR-ATAD5 : 0.965
SR-HSE : 0.009
SR-MMP : 0.023
SR-p53 : 0.362
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 : 0.701
t1/2 : 0.222
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