Canonical Smiles : C1=Cc(=Cc=C1C2C(C(=O)C3=C(C=C(C=C3O2)Oc4C(C(C(C(O4)Co)O)O)O)O)O)O
Inchi Key : Udixyhjhyvdnog-Juiptlllsa-N
IUPAC : (2R,3R)-3,5-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One
Pubchem ID : 10456395
Smiles : O=C1C(O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC1c1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.12
Volume : 415.784
Density : 1.083
nHA : 11
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 7
TPSA : 186.37
logS : -1.911
logP: -0.637
logD7.4 : -0.167
ABSORPTION
Caco-2 Permeability : -6.372
MDCK Permeability : 0.0000439574
Pgp-inhibitor : 0.003
Pgp-substrate : 0.974
HIA : 0.381
F20% : 0.087
F30% : 0.87
DISTRIBUTION
PPB : 0.681229
VD : 0.632
BBB Penetration : 0.294
Fu : 0.290204
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.332
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.901
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.213
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.091
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MEDICINAL CHEMISTRY
QED : 0.303
SAscore : 4.313
Fsp : 0.381
MCE-18 : 90.552
NPscore : 1.931
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.354
DILI : 0.957
AMES Toxicity : 0.412
Rat Oral Acute Toxicity : 0.185
FDAMDD : 0.019
Skin Sensitization : 0.091
Carcinogencity : 0.064
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.054
Bioconcentration Factor : 0.445
IGC50 : 3.406
LC50FM : 5.104
LC50DM : 5.621
NR-AR : 0.013
NR-AR-LBD: 0.362
NR-AhR : 0.63
NR-Aromatase : 0.678
NR-ER : 0.186
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.402
SR-ARE : 0.043
SR-ATAD5 : 0.069
SR-HSE : 0.015
SR-MMP : 0.438
SR-p53 : 0.273
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.284
t1/2 : 0.512
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