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Plant List having: 1,3,6-trihydroxy-2-methyl-9,10-anthraqueinone-3-O-alpha- L-rhamnosyl(1-2)-beta-D-glu-coside | 1 | Rubia cordifolia |
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Details of : 1,3,6-trihydroxy-2-methyl-9,10-anthraqueinone-3-O-alpha- L-rhamnosyl(1-2)-beta-D-glu-coside
Canonical Smiles : CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O
Inchi Key : MYMGMMVFIFXMSB-TUABHHCTSA-N
IUPAC : [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Pubchem ID : 70698136
Smiles : CC(=O)OCC1OC(Oc2cc3c(c(O)c2C)C(=O)c2ccc(O)cc2C3=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 620.17
Volume : 575.483
Density : 1.078
nHA : 15
nHD : 7
nRot : 7
nRing : 5
Max Ring : 14
nHet: 15
fChar : 0
nRig : 31
Flexibility : 0.226
Stereo Centers : 10
TPSA : 238.97
logS : -3.581
logP: 0.998
logD7.4 : 1.638
ABSORPTION
Caco-2 Permeability : -6.266
MDCK Permeability : 0.0000551564
Pgp-inhibitor : 0.367
Pgp-substrate : 0.995
HIA : 0.969
F20% : 0.019
F30% : 0.999
DISTRIBUTION
PPB : 0.820378
VD : 0.504
BBB Penetration : 0.115
Fu : 0.133314
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.103
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.127
CYP 3A4 inhibitor : 0.03
CYP 3A4 substrate : 0.07
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MEDICINAL CHEMISTRY
QED : 0.16
SAscore : 4.759
Fsp : 0.483
MCE-18 : 124.744
NPscore : 2.115
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.116
DILI : 0.959
AMES Toxicity : 0.847
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.018
Skin Sensitization : 0.01
Carcinogencity : 0.815
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.007
Bioconcentration Factor : 1.175
IGC50 : 5.165
LC50FM : 5.634
LC50DM : 6.575
NR-AR : 0.05
NR-AR-LBD: 0.705
NR-AhR : 0.815
NR-Aromatase : 0.784
NR-ER : 0.203
NR-ER-LBD : 0.182
NR-PPAR-gamma : 0.841
SR-ARE : 0.405
SR-ATAD5 : 0.685
SR-HSE : 0.043
SR-MMP : 0.956
SR-p53 : 0.918
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.995
t1/2 : 0.162
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