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Details of : 5,6-dihydroxy-7-methoxyflavone 6-O-b-D-xylopyranoside
Canonical Smiles : COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(CO4)O)O)O
Inchi Key : MBUDKOJZMLXUOB-HXQZHYKESA-N
IUPAC : 5-hydroxy-7-methoxy-2-phenyl-6-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Pubchem ID : 44258415
Smiles : COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(CO4)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.11
Volume : 395.567
Density : 1.052
nHA : 9
nHD : 4
nRot : 4
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 4
TPSA : 138.82
logS : -3.518
logP: 1.734
logD7.4 : 1.926
ABSORPTION
Caco-2 Permeability : -5.412
MDCK Permeability : 0.0000177409
Pgp-inhibitor : 0.056
Pgp-substrate : 0.634
HIA : 0.431
F20% : 0.022
F30% : 0.988
DISTRIBUTION
PPB : 0.785957
VD : 0.995
BBB Penetration : 0.38
Fu : 0.136714
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.274
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.199
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.557
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.232
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.075
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MEDICINAL CHEMISTRY
QED : 0.49
SAscore : 3.69
Fsp : 0.286
MCE-18 : 80.889
NPscore : 1.582
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.07
H-HT : 0.06
DILI : 0.899
AMES Toxicity : 0.524
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.032
Skin Sensitization : 0.144
Carcinogencity : 0.534
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.048
Bioconcentration Factor : 0.922
IGC50 : 3.749
LC50FM : 4.681
LC50DM : 6.047
NR-AR : 0.245
NR-AR-LBD: 0.341
NR-AhR : 0.905
NR-Aromatase : 0.864
NR-ER : 0.138
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.958
SR-ARE : 0.513
SR-ATAD5 : 0.564
SR-HSE : 0.512
SR-MMP : 0.47
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.784
t1/2 : 0.282
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