Canonical Smiles : C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Inchi Key : MMDUKUSNQNWVET-VYUBKLCTSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Pubchem ID : 442658
Smiles : C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 564.15
Volume : 517.441
Density : 1.09
nHA : 14
nHD : 10
nRot : 4
nRing : 5
Max Ring : 10
nHet: 14
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 9
TPSA : 250.97
logS : -2.916
logP: -0.715
logD7.4 : -0.034
ABSORPTION
Caco-2 Permeability : -6.32
MDCK Permeability : 0.0000373017
Pgp-inhibitor : 0.002
Pgp-substrate : 0.956
HIA : 0.981
F20% : 0.94
F30% : 1
DISTRIBUTION
PPB : 0.756709
VD : 0.903
BBB Penetration : 0.202
Fu : 0.171007
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.357
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.169
SAscore : 4.767
Fsp : 0.423
MCE-18 : 120.378
NPscore : 1.963
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.148
DILI : 0.977
AMES Toxicity : 0.702
Rat Oral Acute Toxicity : 0.215
FDAMDD : 0.003
Skin Sensitization : 0.046
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.012
Bioconcentration Factor : 0.667
IGC50 : 3.893
LC50FM : 4.358
LC50DM : 5.465
NR-AR : 0.016
NR-AR-LBD: 0.17
NR-AhR : 0.85
NR-Aromatase : 0.956
NR-ER : 0.175
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.944
SR-ARE : 0.368
SR-ATAD5 : 0.648
SR-HSE : 0.197
SR-MMP : 0.889
SR-p53 : 0.865
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.131
t1/2 : 0.235
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