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Plant List having: 2-carbomethyoxy+++-3-prenyl-1,4-naphthohydroquinone di-beta-D-glucoside | 1 | Rubia cordifolia |
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Details of : 2-carbomethyoxy+++-3-prenyl-1,4-naphthohydroquinone di-beta-D-glucoside
Canonical Smiles : CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3C(C(C(C(O3)CO)O)O)O)C
Inchi Key : WCUOQOGGFSTETF-AUJACXKFSA-N
IUPAC : methyl 1-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
Pubchem ID : 14779688
Smiles : COC(=O)c1c(C=CC(C)C)c(OC2OC(CO)C(O)C(O)C2O)c2ccccc2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.17
Volume : 441.352
Density : 1.015
nHA : 9
nHD : 5
nRot : 7
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 19
Flexibility : 0.368
Stereo Centers : 5
TPSA : 145.91
logS : -3.373
logP: 2.765
logD7.4 : 2.242
ABSORPTION
Caco-2 Permeability : -5.634
MDCK Permeability : 0.0000139215
Pgp-inhibitor : 0.001
Pgp-substrate : 0.178
HIA : 0.564
F20% : 0.011
F30% : 0.851
DISTRIBUTION
PPB : 0.953133
VD : 0.815
BBB Penetration : 0.588
Fu : 0.0329206
METABOLISM
CYP 1A2 inhibitor : 0.045
CYP 1A2 substrate : 0.092
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.712
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.595
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.22
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.119
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MEDICINAL CHEMISTRY
QED : 0.411
SAscore : 4.053
Fsp : 0.435
MCE-18 : 72.667
NPscore : 1.59
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.431
DILI : 0.953
AMES Toxicity : 0.663
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.044
Skin Sensitization : 0.071
Carcinogencity : 0.427
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.068
Bioconcentration Factor : 0.682
IGC50 : 3.628
LC50FM : 3.912
LC50DM : 5.522
NR-AR : 0.609
NR-AR-LBD: 0.245
NR-AhR : 0.759
NR-Aromatase : 0.215
NR-ER : 0.076
NR-ER-LBD : 0.042
NR-PPAR-gamma : 0.9
SR-ARE : 0.304
SR-ATAD5 : 0.145
SR-HSE : 0.857
SR-MMP : 0.744
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.337
t1/2 : 0.251
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