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Plant List having: 1,3,6,7-tetrahydroxy xanthone C-2-β-D-glucoside (mengiferin) | 1 | Swertia chirayita |
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Details of : 1,3,6,7-tetrahydroxy xanthone C-2-β-D-glucoside (mengiferin)
Canonical Smiles : C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : AEDDIBAIWPIIBD-ZJKJAXBQSA-N
IUPAC : 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Pubchem ID : 5281647
Smiles : O=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 422.08
Volume : 381.192
Density : 1.107
nHA : 11
nHD : 8
nRot : 2
nRing : 4
Max Ring : 14
nHet: 11
fChar : 0
nRig : 23
Flexibility : 0.087
Stereo Centers : 5
TPSA : 201.28
logS : -3.626
logP: -0.521
logD7.4 : 0.039
ABSORPTION
Caco-2 Permeability : -6.216
MDCK Permeability : 0.00000925904
Pgp-inhibitor : 0.001
Pgp-substrate : 0.621
HIA : 0.976
F20% : 0.887
F30% : 0.999
DISTRIBUTION
PPB : 0.849901
VD : 0.997
BBB Penetration : 0.046
Fu : 0.193682
METABOLISM
CYP 1A2 inhibitor : 0.034
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.243
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.164
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.191
SAscore : 4.093
Fsp : 0.316
MCE-18 : 91.8
NPscore : 1.999
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.113
DILI : 0.969
AMES Toxicity : 0.712
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.037
Skin Sensitization : 0.645
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.111
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.921
IGC50 : 4.018
LC50FM : 4.559
LC50DM : 5.417
NR-AR : 0.02
NR-AR-LBD: 0.192
NR-AhR : 0.88
NR-Aromatase : 0.732
NR-ER : 0.214
NR-ER-LBD : 0.44
NR-PPAR-gamma : 0.933
SR-ARE : 0.645
SR-ATAD5 : 0.329
SR-HSE : 0.814
SR-MMP : 0.881
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.176
t1/2 : 0.705
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