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Plant Name |
Plant List having: Paeonidin-3-5,-Diglucoside | 1 | Begonia palmata |
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Details of : Paeonidin-3-5,-Diglucoside
Canonical Smiles : COC1=C(C=CC(=C1)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)O
Inchi Key : IPVSUYLZIAYTOK-PPOCMUPWSA-O
IUPAC : (2S,4S,5S)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 44256843
Smiles : COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 625.18
Volume : 570.932
Density : 1.095
nHA : 16
nHD : 10
nRot : 8
nRing : 5
Max Ring : 10
nHet: 16
fChar : 1
nRig : 29
Flexibility : 0.276
Stereo Centers : 10
TPSA : 259.75
logS : -2.746
logP: -0.843
logD7.4 : 0.824
ABSORPTION
Caco-2 Permeability : -6.453
MDCK Permeability : 0.000115627
Pgp-inhibitor : 0
Pgp-substrate : 0.985
HIA : 0.953
F20% : 0.557
F30% : 0.999
DISTRIBUTION
PPB : 0.693738
VD : 0.6
BBB Penetration : 0.454
Fu : 0.302628
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.028
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.078
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.16
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.189
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.123
SAscore : 4.906
Fsp : 0.464
MCE-18 : 118.585
NPscore : 1.538
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 : 0.009
H-HT : 0.111
DILI : 0.966
AMES Toxicity : 0.461
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.006
Skin Sensitization : 0.009
Carcinogencity : 0.162
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.012
Bioconcentration Factor : 0.906
IGC50 : 4.017
LC50FM : 4.25
LC50DM : 5.321
NR-AR : 0.555
NR-AR-LBD: 0.532
NR-AhR : 0.766
NR-Aromatase : 0.881
NR-ER : 0.164
NR-ER-LBD : 0.071
NR-PPAR-gamma : 0.628
SR-ARE : 0.149
SR-ATAD5 : 0.72
SR-HSE : 0.135
SR-MMP : 0.35
SR-p53 : 0.683
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 : 1.822
t1/2 : 0.469
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