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Details of : 3,7-di-O-methylQuercetin
Canonical Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Inchi Key : LUJAXSNNYBCFEE-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
Pubchem ID : 5280417
Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.07
Volume : 317.359
Density : 1.04
nHA : 7
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 109.36
logS : -3.716
logP: 3.028
logD7.4 : 2.701
ABSORPTION
Caco-2 Permeability : -4.942
MDCK Permeability : 0.0000124381
Pgp-inhibitor : 0.667
Pgp-substrate : 0.004
HIA : 0.022
F20% : 0.003
F30% : 0.194
DISTRIBUTION
PPB : 0.936254
VD : 0.689
BBB Penetration : 0.007
Fu : 0.102676
METABOLISM
CYP 1A2 inhibitor : 0.957
CYP 1A2 substrate : 0.918
CYP 2C19 inhibitor : 0.234
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.663
CYP 2C9 substrate : 0.889
CYP 2D6 inhibitor : 0.533
CYP 2D6 substrate : 0.742
CYP 3A4 inhibitor : 0.381
CYP 3A4 substrate : 0.135
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MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 2.414
Fsp : 0.118
MCE-18 : 19
NPscore : 1.341
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.064
DILI : 0.973
AMES Toxicity : 0.675
Rat Oral Acute Toxicity : 0.113
FDAMDD : 0.592
Skin Sensitization : 0.746
Carcinogencity : 0.05
Eye Corrosion : 0.004
Eye Irritation : 0.925
Respiratory Toxicity : 0.175
Bioconcentration Factor : 1.254
IGC50 : 4.473
LC50FM : 5.46
LC50DM : 5.845
NR-AR : 0.015
NR-AR-LBD: 0.103
NR-AhR : 0.955
NR-Aromatase : 0.879
NR-ER : 0.722
NR-ER-LBD : 0.912
NR-PPAR-gamma : 0.958
SR-ARE : 0.815
SR-ATAD5 : 0.787
SR-HSE : 0.36
SR-MMP : 0.932
SR-p53 : 0.919
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.292
t1/2 : 0.888
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