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Plant List having: 2,4,6-trihydroxyacetophenone-2,4-di-Oβ-D-glucopyranoside | 1 | Smilax glabra |
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Details of : 2,4,6-trihydroxyacetophenone-2,4-di-Oβ-D-glucopyranoside
Canonical Smiles : CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Inchi Key : QBYFQHZHHJRFTJ-JFRFVCMESA-N
IUPAC : 1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone
Pubchem ID : 163193228
Smiles : CC(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 492.15
Volume : 441.324
Density : 1.115
nHA : 14
nHD : 9
nRot : 7
nRing : 3
Max Ring : 6
nHet: 14
fChar : 0
nRig : 19
Flexibility : 0.368
Stereo Centers : 10
TPSA : 236.06
logS : -0.66
logP: -2.299
logD7.4 : -0.107
ABSORPTION
Caco-2 Permeability : -6.466
MDCK Permeability : 0.000249095
Pgp-inhibitor : 0.001
Pgp-substrate : 0.978
HIA : 0.984
F20% : 0.541
F30% : 1
DISTRIBUTION
PPB : 0.288202
VD : 0.32
BBB Penetration : 0.593
Fu : 0.466394
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.014
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.076
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.116
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.131
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.165
SAscore : 4.473
Fsp : 0.65
MCE-18 : 86.545
NPscore : 1.427
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.032
DILI : 0.904
AMES Toxicity : 0.141
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.001
Skin Sensitization : 0.015
Carcinogencity : 0.148
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.022
Bioconcentration Factor : 0.424
IGC50 : 2.878
LC50FM : 2.089
LC50DM : 4.139
NR-AR : 0.569
NR-AR-LBD: 0.427
NR-AhR : 0.026
NR-Aromatase : 0.01
NR-ER : 0.174
NR-ER-LBD : 0.227
NR-PPAR-gamma : 0.025
SR-ARE : 0.048
SR-ATAD5 : 0.388
SR-HSE : 0.009
SR-MMP : 0.03
SR-p53 : 0.048
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.427
t1/2 : 0.388
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