Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O
Inchi Key : PQQRNPDHSJDAGV-HQSXISOASA-N
IUPAC : (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 10483388
Smiles : COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 582.23
Volume : 557.072
Density : 1.045
nHA : 13
nHD : 7
nRot : 10
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 23
Flexibility : 0.435
Stereo Centers : 8
TPSA : 196.99
logS : -2.715
logP: -0.482
logD7.4 : 1.024
ABSORPTION
Caco-2 Permeability : -6.228
MDCK Permeability : 0.0000493215
Pgp-inhibitor : 0.002
Pgp-substrate : 0.959
HIA : 0.89
F20% : 0.073
F30% : 0.069
DISTRIBUTION
PPB : 0.869535
VD : 0.566
BBB Penetration : 0.282
Fu : 0.145241
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.502
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.318
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.229
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.711
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MEDICINAL CHEMISTRY
QED : 0.196
SAscore : 4.6
Fsp : 0.571
MCE-18 : 98.864
NPscore : 1.963
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.238
DILI : 0.115
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.104
Skin Sensitization : 0.05
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.036
Bioconcentration Factor : 1.163
IGC50 : 3.761
LC50FM : 3.562
LC50DM : 6.709
NR-AR : 0.734
NR-AR-LBD: 0.136
NR-AhR : 0.097
NR-Aromatase : 0.837
NR-ER : 0.081
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.925
SR-ARE : 0.31
SR-ATAD5 : 0.711
SR-HSE : 0.801
SR-MMP : 0.628
SR-p53 : 0.892
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.837
t1/2 : 0.491
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