Canonical Smiles : CC1C(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 : MVOUGOXRXQDXDC-RSPRXDBDSA-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Pubchem ID : 442665
Smiles : CC1C(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 : 578.16
Volume : 534.737
Density : 1.081
nHA : 14
nHD : 10
nRot : 4
nRing : 5
Max Ring : 10
nHet: 14
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 10
TPSA : 250.97
logS : -3.076
logP: -0.494
logD7.4 : 0.23
ABSORPTION
Caco-2 Permeability : -6.3
MDCK Permeability : 0.0000484715
Pgp-inhibitor : 0.002
Pgp-substrate : 0.965
HIA : 0.97
F20% : 0.788
F30% : 1
DISTRIBUTION
PPB : 0.764165
VD : 0.929
BBB Penetration : 0.151
Fu : 0.138694
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.021
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.517
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.142
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.172
SAscore : 4.823
Fsp : 0.444
MCE-18 : 122.949
NPscore : 1.831
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 : 0.015
H-HT : 0.171
DILI : 0.979
AMES Toxicity : 0.699
Rat Oral Acute Toxicity : 0.319
FDAMDD : 0.003
Skin Sensitization : 0.034
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.016
Bioconcentration Factor : 0.707
IGC50 : 3.919
LC50FM : 4.552
LC50DM : 5.525
NR-AR : 0.02
NR-AR-LBD: 0.261
NR-AhR : 0.857
NR-Aromatase : 0.957
NR-ER : 0.183
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.951
SR-ARE : 0.4
SR-ATAD5 : 0.689
SR-HSE : 0.225
SR-MMP : 0.923
SR-p53 : 0.876
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 : 1.169
t1/2 : 0.226
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