Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Inchi Key : DUXQKCCELUKXOE-CBBZIXHGSA-N
IUPAC : 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Pubchem ID : 168849
Smiles : COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 622.19
Volume : 578.119
Density : 1.076
nHA : 15
nHD : 7
nRot : 8
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.267
Stereo Centers : 10
TPSA : 227.2
logS : -3.745
logP: 0.165
logD7.4 : 1.577
ABSORPTION
Caco-2 Permeability : -6.139
MDCK Permeability : 0.0000733606
Pgp-inhibitor : 0.002
Pgp-substrate : 0.991
HIA : 0.93
F20% : 0.02
F30% : 0.991
DISTRIBUTION
PPB : 0.670782
VD : 0.624
BBB Penetration : 0.269
Fu : 0.23132
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.187
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.484
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.418
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.223
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.163
SAscore : 4.661
Fsp : 0.483
MCE-18 : 117.814
NPscore : 1.703
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.125
H-HT : 0.055
DILI : 0.943
AMES Toxicity : 0.674
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.009
Skin Sensitization : 0.015
Carcinogencity : 0.499
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.022
Bioconcentration Factor : 1.197
IGC50 : 4.011
LC50FM : 4.911
LC50DM : 6.444
NR-AR : 0.581
NR-AR-LBD: 0.309
NR-AhR : 0.738
NR-Aromatase : 0.902
NR-ER : 0.142
NR-ER-LBD : 0.157
NR-PPAR-gamma : 0.943
SR-ARE : 0.439
SR-ATAD5 : 0.754
SR-HSE : 0.225
SR-MMP : 0.401
SR-p53 : 0.881
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.277
t1/2 : 0.149
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