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Details of : Malvidin-3,5-diglucoside
Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Inchi Key : CILLXFBAACIQNS-BTXJZROQSA-O
IUPAC : (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 441765
Smiles : COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 655.19
Volume : 597.018
Density : 1.097
nHA : 17
nHD : 10
nRot : 9
nRing : 5
Max Ring : 10
nHet: 17
fChar : 1
nRig : 29
Flexibility : 0.31
Stereo Centers : 10
TPSA : 268.98
logS : -2.206
logP: -0.767
logD7.4 : 0.889
ABSORPTION
Caco-2 Permeability : -6.473
MDCK Permeability : 0.000120409
Pgp-inhibitor : 0
Pgp-substrate : 0.993
HIA : 0.96
F20% : 0.372
F30% : 0.998
DISTRIBUTION
PPB : 0.611915
VD : 0.635
BBB Penetration : 0.465
Fu : 0.390887
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.046
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.153
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.129
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.184
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.114
SAscore : 4.963
Fsp : 0.483
MCE-18 : 121.279
NPscore : 1.443
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.134
DILI : 0.962
AMES Toxicity : 0.388
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.012
Skin Sensitization : 0.011
Carcinogencity : 0.046
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.013
Bioconcentration Factor : 0.948
IGC50 : 3.695
LC50FM : 3.82
LC50DM : 5.494
NR-AR : 0.634
NR-AR-LBD: 0.51
NR-AhR : 0.775
NR-Aromatase : 0.835
NR-ER : 0.141
NR-ER-LBD : 0.073
NR-PPAR-gamma : 0.837
SR-ARE : 0.164
SR-ATAD5 : 0.772
SR-HSE : 0.191
SR-MMP : 0.435
SR-p53 : 0.871
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.789
t1/2 : 0.509
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