Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
Inchi Key : FXWDXPVECLXGRZ-XIGYXKQDSA-N
IUPAC : (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride
Pubchem ID : 91810654
Smiles : COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OCC(O)C(O)C2O)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 463.12
Volume : 431.761
Density : 1.073
nHA : 11
nHD : 6
nRot : 5
nRing : 4
Max Ring : 10
nHet: 11
fChar : 1
nRig : 23
Flexibility : 0.217
Stereo Centers : 4
TPSA : 169.6
logS : -3.397
logP: 1.168
logD7.4 : 2.171
ABSORPTION
Caco-2 Permeability : -6.289
MDCK Permeability : 0.00001053
Pgp-inhibitor : 0.013
Pgp-substrate : 0.98
HIA : 0.784
F20% : 0.022
F30% : 0.971
DISTRIBUTION
PPB : 0.816233
VD : 0.953
BBB Penetration : 0.091
Fu : 0.250043
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.314
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.081
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.265
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.236
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.302
SAscore : 4.162
Fsp : 0.318
MCE-18 : 86.966
NPscore : 1.759
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.095
DILI : 0.935
AMES Toxicity : 0.685
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.469
Skin Sensitization : 0.125
Carcinogencity : 0.053
Eye Corrosion : 0.003
Eye Irritation : 0.04
Respiratory Toxicity : 0.11
Bioconcentration Factor : 1.064
IGC50 : 4.385
LC50FM : 4.979
LC50DM : 6.107
NR-AR : 0.101
NR-AR-LBD: 0.348
NR-AhR : 0.936
NR-Aromatase : 0.897
NR-ER : 0.34
NR-ER-LBD : 0.293
NR-PPAR-gamma : 0.958
SR-ARE : 0.633
SR-ATAD5 : 0.69
SR-HSE : 0.824
SR-MMP : 0.922
SR-p53 : 0.925
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.17
t1/2 : 0.859
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