Canonical Smiles : COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : SBVBJPHMDABKJV-PGCJWIIOSA-N
IUPAC : (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 9917980
Smiles : COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)Cc2ccc(O)c(OC)c2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 686.28
Volume : 652.627
Density : 1.052
nHA : 16
nHD : 10
nRot : 15
nRing : 4
Max Ring : 6
nHet: 16
fChar : 0
nRig : 24
Flexibility : 0.625
Stereo Centers : 12
TPSA : 257.68
logS : -1.51
logP: -1.843
logD7.4 : -0.094
ABSORPTION
Caco-2 Permeability : -6.369
MDCK Permeability : 0.000186385
Pgp-inhibitor : 0.002
Pgp-substrate : 0.844
HIA : 0.997
F20% : 0.973
F30% : 0.997
DISTRIBUTION
PPB : 0.624224
VD : 0.299
BBB Penetration : 0.326
Fu : 0.224626
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.053
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.504
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.326
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.245
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.095
SAscore : 4.901
Fsp : 0.625
MCE-18 : 101.538
NPscore : 0.999
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.104
H-HT : 0.184
DILI : 0.142
AMES Toxicity : 0.127
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.008
Skin Sensitization : 0.021
Carcinogencity : 0.045
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.008
Bioconcentration Factor : 0.97
IGC50 : 4.245
LC50FM : 3.731
LC50DM : 5.395
NR-AR : 0.592
NR-AR-LBD: 0.591
NR-AhR : 0.015
NR-Aromatase : 0.853
NR-ER : 0.161
NR-ER-LBD : 0.352
NR-PPAR-gamma : 0.07
SR-ARE : 0.173
SR-ATAD5 : 0.69
SR-HSE : 0.104
SR-MMP : 0.229
SR-p53 : 0.173
Acute/Aquatic Toxicity Rule : 2
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 : 1.256
t1/2 : 0.581
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