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Plant Name |
Plant List having: 3,6-di-O-galloyl-(alpha/beta)-4C1-glucopyranose | 1 | Phyllanthus emblica |
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Details of : 3,6-di-O-galloyl-(alpha/beta)-4C1-glucopyranose
Canonical Smiles : O[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)C=O
Inchi Key : RINHWYYBAWQTFZ-MJSCVDMRSA-N
IUPAC : [(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxybenzoyl)oxyhexan-3-yl] 3,4,5-trihydroxybenzoate
Pubchem ID :
Smiles : O=C(OC[C@@H](O)[C@@H](O)C(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)CO)c1cc(O)c(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 484.09
Volume : 436.698
Density : 1.109
nHA : 14
nHD : 9
nRot : 11
nRing : 2
Max Ring : 6
nHet: 14
fChar : 0
nRig : 15
Flexibility : 0.733
Stereo Centers : 3
TPSA : 251.74
logS : -1.42
logP: -0.102
logD7.4 : -0.128
ABSORPTION
Caco-2 Permeability : -6.671
MDCK Permeability : 0.00000981838
Pgp-inhibitor : 0.01
Pgp-substrate : 0.445
HIA : 0.877
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.848183
VD : 0.527
BBB Penetration : 0.078
Fu : 0.136503
METABOLISM
CYP 1A2 inhibitor : 0.247
CYP 1A2 substrate : 0.012
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.031
CYP 2C9 inhibitor : 0.155
CYP 2C9 substrate : 0.083
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.114
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.146
SAscore : 3.949
Fsp : 0.25
MCE-18 : 40
NPscore : 0.834
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.265
H-HT : 0.042
DILI : 0.916
AMES Toxicity : 0.063
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.003
Skin Sensitization : 0.916
Carcinogencity : 0.005
Eye Corrosion : 0.003
Eye Irritation : 0.901
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.46
IGC50 : 3.391
LC50FM : 4.568
LC50DM : 5.165
NR-AR : 0.003
NR-AR-LBD: 0.066
NR-AhR : 0.267
NR-Aromatase : 0.156
NR-ER : 0.318
NR-ER-LBD : 0.525
NR-PPAR-gamma : 0.069
SR-ARE : 0.01
SR-ATAD5 : 0.02
SR-HSE : 0.366
SR-MMP : 0.578
SR-p53 : 0.291
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.257
t1/2 : 0.985
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