Canonical Smiles : C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O
Inchi Key : LHDWRKICQLTVDL-PZYDOOQISA-N
IUPAC : (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 91520
Smiles : C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 362.12
Volume : 319.036
Density : 1.135
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 11
TPSA : 161.6
logS : -0.219
logP: -2.493
logD7.4 : -1.447
ABSORPTION
Caco-2 Permeability : -5.96
MDCK Permeability : 0.000210584
Pgp-inhibitor : 0
Pgp-substrate : 0.737
HIA : 0.945
F20% : 0.088
F30% : 0.992
DISTRIBUTION
PPB : 0.161116
VD : 0.341
BBB Penetration : 0.453
Fu : 0.62701
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.178
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.058
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.116
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.029
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MEDICINAL CHEMISTRY
QED : 0.276
SAscore : 5.091
Fsp : 0.867
MCE-18 : 69.643
NPscore : 3.318
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.189
DILI : 0.157
AMES Toxicity : 0.105
Rat Oral Acute Toxicity : 0.862
FDAMDD : 0.317
Skin Sensitization : 0.018
Carcinogencity : 0.945
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.828
Bioconcentration Factor : 0.312
IGC50 : 1.762
LC50FM : 2.2
LC50DM : 4.502
NR-AR : 0.01
NR-AR-LBD: 0.127
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.103
NR-ER-LBD : 0.197
NR-PPAR-gamma : 0.004
SR-ARE : 0.039
SR-ATAD5 : 0.758
SR-HSE : 0.007
SR-MMP : 0.011
SR-p53 : 0.054
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 7
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.724
t1/2 : 0.457
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