Canonical Smiles : C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O
Inchi Key : LEJPLPFWLUXHCB-ZPHYSPEPSA-O
IUPAC : (2S,5R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
Pubchem ID : 44256695
Smiles : C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 403.1
Volume : 379.589
Density : 1.062
nHA : 9
nHD : 6
nRot : 3
nRing : 4
Max Ring : 10
nHet: 9
fChar : 1
nRig : 23
Flexibility : 0.13
Stereo Centers : 4
TPSA : 151.14
logS : -3.787
logP: 1.364
logD7.4 : 2.193
ABSORPTION
Caco-2 Permeability : -6.126
MDCK Permeability : 0.0000048835
Pgp-inhibitor : 0.003
Pgp-substrate : 0.858
HIA : 0.575
F20% : 0.621
F30% : 0.997
DISTRIBUTION
PPB : 0.935226
VD : 0.976
BBB Penetration : 0.06
Fu : 0.104029
METABOLISM
CYP 1A2 inhibitor : 0.141
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.426
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.232
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.356
SAscore : 4.079
Fsp : 0.25
MCE-18 : 81.6
NPscore : 1.867
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.083
DILI : 0.953
AMES Toxicity : 0.718
Rat Oral Acute Toxicity : 0.12
FDAMDD : 0.056
Skin Sensitization : 0.134
Carcinogencity : 0.469
Eye Corrosion : 0.003
Eye Irritation : 0.147
Respiratory Toxicity : 0.043
Bioconcentration Factor : 0.938
IGC50 : 4.814
LC50FM : 5.296
LC50DM : 5.587
NR-AR : 0.053
NR-AR-LBD: 0.656
NR-AhR : 0.931
NR-Aromatase : 0.95
NR-ER : 0.73
NR-ER-LBD : 0.881
NR-PPAR-gamma : 0.929
SR-ARE : 0.823
SR-ATAD5 : 0.274
SR-HSE : 0.841
SR-MMP : 0.955
SR-p53 : 0.875
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.011
t1/2 : 0.724
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