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Details of : 2,3-HHDPglucose
Canonical Smiles : C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O
Inchi Key : GEAGRKQCZVLNAU-UHFFFAOYSA-N
IUPAC : 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
Pubchem ID : 492390
Smiles : O=C1OC2C(O)OC(CO)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 482.07
Volume : 422.222
Density : 1.142
nHA : 14
nHD : 9
nRot : 1
nRing : 4
Max Ring : 22
nHet: 14
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 5
TPSA : 243.9
logS : -1.528
logP: -0.702
logD7.4 : -0.015
ABSORPTION
Caco-2 Permeability : -6.64
MDCK Permeability : 0.00000914481
Pgp-inhibitor : 0.014
Pgp-substrate : 0.096
HIA : 0.991
F20% : 0.891
F30% : 1
DISTRIBUTION
PPB : 0.900742
VD : 0.707
BBB Penetration : 0.014
Fu : 0.13923
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.06
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.17
SAscore : 4.912
Fsp : 0.3
MCE-18 : 98.154
NPscore : 1.714
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.056
DILI : 0.979
AMES Toxicity : 0.211
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.007
Skin Sensitization : 0.776
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.151
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.749
IGC50 : 3.549
LC50FM : 4.519
LC50DM : 5.652
NR-AR : 0.004
NR-AR-LBD: 0.029
NR-AhR : 0.857
NR-Aromatase : 0.021
NR-ER : 0.36
NR-ER-LBD : 0.621
NR-PPAR-gamma : 0.688
SR-ARE : 0.16
SR-ATAD5 : 0.248
SR-HSE : 0.753
SR-MMP : 0.892
SR-p53 : 0.83
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 5.854
t1/2 : 0.95
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