Canonical Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
Inchi Key : MYXNWGACZJSMBT-VJXVFPJBSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Pubchem ID : 162350
Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 181.05
logS : -3.754
logP: 0.414
logD7.4 : 0.601
ABSORPTION
Caco-2 Permeability : -5.939
MDCK Permeability : 0.0000157036
Pgp-inhibitor : 0.001
Pgp-substrate : 0.767
HIA : 0.876
F20% : 0.965
F30% : 0.999
DISTRIBUTION
PPB : 0.903064
VD : 0.983
BBB Penetration : 0.04
Fu : 0.117058
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.589
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.3
SAscore : 3.943
Fsp : 0.286
MCE-18 : 87.63
NPscore : 1.991
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.07
H-HT : 0.118
DILI : 0.954
AMES Toxicity : 0.709
Rat Oral Acute Toxicity : 0.082
FDAMDD : 0.009
Skin Sensitization : 0.171
Carcinogencity : 0.052
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.765
IGC50 : 4.145
LC50FM : 4.751
LC50DM : 5.57
NR-AR : 0.01
NR-AR-LBD: 0.287
NR-AhR : 0.904
NR-Aromatase : 0.924
NR-ER : 0.443
NR-ER-LBD : 0.461
NR-PPAR-gamma : 0.954
SR-ARE : 0.749
SR-ATAD5 : 0.652
SR-HSE : 0.806
SR-MMP : 0.922
SR-p53 : 0.91
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 : 1.97
t1/2 : 0.481
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