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Details of : Quercetin-3,7-diglucoside
Canonical Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Inchi Key : BNSCASRSSGJHQH-DEFKTLOSSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Pubchem ID : 10121947
Smiles : O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 626.15
Volume : 561.108
Density : 1.116
nHA : 17
nHD : 11
nRot : 7
nRing : 5
Max Ring : 10
nHet: 17
fChar : 0
nRig : 30
Flexibility : 0.233
Stereo Centers : 10
TPSA : 289.66
logS : -3.673
logP: -1.521
logD7.4 : -0.01
ABSORPTION
Caco-2 Permeability : -6.412
MDCK Permeability : 0.000111352
Pgp-inhibitor : 0.001
Pgp-substrate : 0.982
HIA : 0.944
F20% : 0.211
F30% : 0.999
DISTRIBUTION
PPB : 0.771381
VD : 0.731
BBB Penetration : 0.321
Fu : 0.208268
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.012
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.109
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.152
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.116
SAscore : 4.764
Fsp : 0.444
MCE-18 : 122.949
NPscore : 1.615
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.074
DILI : 0.983
AMES Toxicity : 0.7
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.003
Skin Sensitization : 0.02
Carcinogencity : 0.185
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.825
IGC50 : 3.729
LC50FM : 4.26
LC50DM : 5.267
NR-AR : 0.344
NR-AR-LBD: 0.485
NR-AhR : 0.577
NR-Aromatase : 0.836
NR-ER : 0.148
NR-ER-LBD : 0.072
NR-PPAR-gamma : 0.842
SR-ARE : 0.092
SR-ATAD5 : 0.547
SR-HSE : 0.049
SR-MMP : 0.221
SR-p53 : 0.583
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.51
t1/2 : 0.522
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