Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Inchi Key : LKZDFKLGDGSGEO-UJECXLDQSA-N
IUPAC : 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 5282155
Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 610.15
Volume : 552.318
Density : 1.105
nHA : 16
nHD : 10
nRot : 7
nRing : 5
Max Ring : 10
nHet: 16
fChar : 0
nRig : 30
Flexibility : 0.233
Stereo Centers : 10
TPSA : 269.43
logS : -3.418
logP: -1.071
logD7.4 : 0.249
ABSORPTION
Caco-2 Permeability : -6.353
MDCK Permeability : 0.0000730409
Pgp-inhibitor : 0.001
Pgp-substrate : 0.945
HIA : 0.941
F20% : 0.912
F30% : 0.999
DISTRIBUTION
PPB : 0.806121
VD : 0.648
BBB Penetration : 0.274
Fu : 0.270082
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.015
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.275
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.142
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.133
SAscore : 4.684
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.858
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.102
DILI : 0.982
AMES Toxicity : 0.674
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.002
Skin Sensitization : 0.019
Carcinogencity : 0.07
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.008
Bioconcentration Factor : 0.76
IGC50 : 3.684
LC50FM : 4.511
LC50DM : 5.045
NR-AR : 0.148
NR-AR-LBD: 0.549
NR-AhR : 0.778
NR-Aromatase : 0.947
NR-ER : 0.216
NR-ER-LBD : 0.037
NR-PPAR-gamma : 0.85
SR-ARE : 0.15
SR-ATAD5 : 0.699
SR-HSE : 0.054
SR-MMP : 0.501
SR-p53 : 0.776
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.252
t1/2 : 0.517
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