Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
Inchi Key : JUIYKRQGQJORHH-BDAFLREQSA-N
IUPAC : 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(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 : 5464499
Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 638.18
Volume : 586.91
Density : 1.087
nHA : 16
nHD : 8
nRot : 8
nRing : 5
Max Ring : 10
nHet: 16
fChar : 0
nRig : 30
Flexibility : 0.267
Stereo Centers : 10
TPSA : 247.43
logS : -4.028
logP: -0.239
logD7.4 : 1.497
ABSORPTION
Caco-2 Permeability : -6.239
MDCK Permeability : 0.00005359
Pgp-inhibitor : 0.004
Pgp-substrate : 0.993
HIA : 0.922
F20% : 0.014
F30% : 0.985
DISTRIBUTION
PPB : 0.717447
VD : 0.664
BBB Penetration : 0.181
Fu : 0.248691
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.106
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.166
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.439
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.146
SAscore : 4.721
Fsp : 0.483
MCE-18 : 121.279
NPscore : 1.786
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 : 0.012
H-HT : 0.091
DILI : 0.978
AMES Toxicity : 0.788
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.015
Skin Sensitization : 0.014
Carcinogencity : 0.095
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.016
Bioconcentration Factor : 1.046
IGC50 : 4.081
LC50FM : 5.182
LC50DM : 5.896
NR-AR : 0.581
NR-AR-LBD: 0.4
NR-AhR : 0.803
NR-Aromatase : 0.897
NR-ER : 0.138
NR-ER-LBD : 0.067
NR-PPAR-gamma : 0.956
SR-ARE : 0.225
SR-ATAD5 : 0.65
SR-HSE : 0.056
SR-MMP : 0.407
SR-p53 : 0.836
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 : 1.471
t1/2 : 0.309
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