Canonical Smiles : C1=Cc(=Cc=C1Ccc(Cc(=O)Ccc2=Cc=C(C=C2)O)Oc3C(C(C(C(O3)Co)O)O)O)O
Inchi Key : Pvpdijgscansag-Jsfavjlpsa-N
IUPAC : (5S)-1,7-Bis(4-Hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyheptan-3-One
Pubchem ID : 9826264
Smiles : O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 476.2
Volume : 475.944
Density : 1.001
nHA : 9
nHD : 6
nRot : 11
nRing : 3
Max Ring : 6
nHet: 9
fChar : 0
nRig : 19
Flexibility : 0.579
Stereo Centers : 6
TPSA : 156.91
logS : -1.727
logP: -0.053
logD7.4 : 0.595
ABSORPTION
Caco-2 Permeability : -5.689
MDCK Permeability : 0.0000121119
Pgp-inhibitor : 0.002
Pgp-substrate : 0.295
HIA : 0.977
F20% : 0.887
F30% : 0.957
DISTRIBUTION
PPB : 0.749383
VD : 0.632
BBB Penetration : 0.272
Fu : 0.209183
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.04
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.128
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.906
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.846
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.103
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MEDICINAL CHEMISTRY
QED : 0.276
SAscore : 3.912
Fsp : 0.48
MCE-18 : 65.405
NPscore : 1.646
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.121
H-HT : 0.305
DILI : 0.028
AMES Toxicity : 0.476
Rat Oral Acute Toxicity : 0.537
FDAMDD : 0.049
Skin Sensitization : 0.061
Carcinogencity : 0.228
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.022
Bioconcentration Factor : 0.492
IGC50 : 4.094
LC50FM : 3.251
LC50DM : 5.18
NR-AR : 0.019
NR-AR-LBD: 0.149
NR-AhR : 0.234
NR-Aromatase : 0.633
NR-ER : 0.281
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.577
SR-ARE : 0.145
SR-ATAD5 : 0.043
SR-HSE : 0.143
SR-MMP : 0.661
SR-p53 : 0.418
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.238
t1/2 : 0.788
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