Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
Inchi Key : MGYBYJXAXUBTQF-FOBVWLSUSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5-hydroxy-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 : 10461109
Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.16
Volume : 543.527
Density : 1.093
nHA : 15
nHD : 9
nRot : 6
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 249.2
logS : -3.799
logP: -0.365
logD7.4 : 0.969
ABSORPTION
Caco-2 Permeability : -6.284
MDCK Permeability : 0.000061165
Pgp-inhibitor : 0.001
Pgp-substrate : 0.985
HIA : 0.963
F20% : 0.152
F30% : 1
DISTRIBUTION
PPB : 0.823246
VD : 0.648
BBB Penetration : 0.144
Fu : 0.154991
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.204
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.172
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.149
SAscore : 4.711
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.868
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.064
DILI : 0.958
AMES Toxicity : 0.755
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.02
Skin Sensitization : 0.056
Carcinogencity : 0.683
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.032
Bioconcentration Factor : 0.939
IGC50 : 4.204
LC50FM : 5.031
LC50DM : 5.725
NR-AR : 0.014
NR-AR-LBD: 0.475
NR-AhR : 0.837
NR-Aromatase : 0.93
NR-ER : 0.204
NR-ER-LBD : 0.068
NR-PPAR-gamma : 0.957
SR-ARE : 0.247
SR-ATAD5 : 0.63
SR-HSE : 0.676
SR-MMP : 0.751
SR-p53 : 0.76
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 : 1.347
t1/2 : 0.376
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