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Plant List having: Spinacetin-3-O-Beta-D-Glucopyranosyl(1,6)-(Beta-D-Apiofuranosyl(1,2))-Beta-D-Glucopyranoside | 1 | Dioscorea sp. |
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Details of : Spinacetin-3-O-Beta-D-Glucopyranosyl(1,6)-(Beta-D-Apiofuranosyl(1,2))-Beta-D-Glucopyranoside
Canonical Smiles : C1C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)(CO)O
Inchi Key : MRAAUGYJHQVNBA-GYIKDEIJSA-N
IUPAC : (2R,3R,4S,5S,6S)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
Pubchem ID : 25200845
Smiles : OCC1(O)COC(OCC2OC(O)C(O)C(O)C2O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.11
Volume : 269.602
Density : 1.158
nHA : 10
nHD : 7
nRot : 4
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 8
TPSA : 169.3
logS : -0.049
logP: -2.953
logD7.4 : -2.221
ABSORPTION
Caco-2 Permeability : -6.074
MDCK Permeability : 0.000524055
Pgp-inhibitor : 0.001
Pgp-substrate : 0.882
HIA : 0.971
F20% : 0.913
F30% : 0.992
DISTRIBUTION
PPB : 0.126359
VD : 0.284
BBB Penetration : 0.408
Fu : 0.744947
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.057
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.267
SAscore : 4.522
Fsp : 1
MCE-18 : 45.091
NPscore : 2.942
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.063
H-HT : 0.07
DILI : 0.041
AMES Toxicity : 0.142
Rat Oral Acute Toxicity : 0.07
FDAMDD : 0.001
Skin Sensitization : 0.029
Carcinogencity : 0.013
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.13
IGC50 : 1.343
LC50FM : 0.12
LC50DM : 2.74
NR-AR : 0.097
NR-AR-LBD: 0.135
NR-AhR : 0.004
NR-Aromatase : 0.018
NR-ER : 0.144
NR-ER-LBD : 0.033
NR-PPAR-gamma : 0.006
SR-ARE : 0.091
SR-ATAD5 : 0.486
SR-HSE : 0.007
SR-MMP : 0.012
SR-p53 : 0.06
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.134
t1/2 : 0.628
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