Canonical Smiles : Coc1=C(C=Cc(=C1)C2C3Coc(C3Co2)C4=Cc(=C(C=C4)Oc5C(C(C(C(O5)Co)O)O)O)Oc)O
Inchi Key : Qljnetoqfqxtli-Wmyfgkaisa-N
IUPAC : (2S,3R,4S,5S,6R)-2-[4-[(3S,3Ar,6S,6Ar)-3-(4-Hydroxy-3-Methoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-2-Methoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 486614
Smiles : COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 520.19
Volume : 496.344
Density : 1.048
nHA : 11
nHD : 5
nRot : 7
nRing : 5
Max Ring : 8
nHet: 11
fChar : 0
nRig : 27
Flexibility : 0.259
Stereo Centers : 9
TPSA : 156.53
logS : -3.544
logP: -0.087
logD7.4 : 1.416
ABSORPTION
Caco-2 Permeability : -6.003
MDCK Permeability : 0.0000463604
Pgp-inhibitor : 0.002
Pgp-substrate : 0.693
HIA : 0.838
F20% : 0.016
F30% : 0.093
DISTRIBUTION
PPB : 0.47085
VD : 0.531
BBB Penetration : 0.263
Fu : 0.236369
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.27
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.744
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.425
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.482
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.184
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MEDICINAL CHEMISTRY
QED : 0.349
SAscore : 4.464
Fsp : 0.538
MCE-18 : 106.5
NPscore : 1.607
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 : 0.058
H-HT : 0.151
DILI : 0.165
AMES Toxicity : 0.292
Rat Oral Acute Toxicity : 0.306
FDAMDD : 0.043
Skin Sensitization : 0.041
Carcinogencity : 0.555
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.026
Bioconcentration Factor : 1.393
IGC50 : 4.62
LC50FM : 5.357
LC50DM : 6.432
NR-AR : 0.59
NR-AR-LBD: 0.297
NR-AhR : 0.054
NR-Aromatase : 0.864
NR-ER : 0.101
NR-ER-LBD : 0.183
NR-PPAR-gamma : 0.08
SR-ARE : 0.362
SR-ATAD5 : 0.805
SR-HSE : 0.177
SR-MMP : 0.475
SR-p53 : 0.693
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.348
t1/2 : 0.141
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