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Plant Name |
Plant List having: Kaempferol-3,7-Diglucoside | 1 | Begonia palmata |
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Details of : Kaempferol-3,7-Diglucoside
Canonical Smiles : C1=Cc(=Cc=C1C2=C(C(=O)C3=C(C=C(C=C3O2)Oc4C(C(C(C(O4)Co)O)O)O)O)Oc5C(C(C(C(O5)Co)O)O)O)O
Inchi Key : Xffqvrfglsbfon-Defktlossa-N
IUPAC : 5-Hydroxy-2-(4-Hydroxyphenyl)-3,7-Bis[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy]Chromen-4-One
Pubchem ID : 6325460
Smiles : O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 610.15
Volume : 552.318
Density : 1.105
nHA : 16
nHD : 10
nRot : 7
nRing : 5
Max Ring : 10
nHet: 16
fChar : 0
nRig : 30
Flexibility : 0.233
Stereo Centers : 10
TPSA : 269.43
logS : -3.671
logP: -1.258
logD7.4 : 0.293
ABSORPTION
Caco-2 Permeability : -6.354
MDCK Permeability : 0.00010998
Pgp-inhibitor : 0.001
Pgp-substrate : 0.98
HIA : 0.908
F20% : 0.152
F30% : 0.999
DISTRIBUTION
PPB : 0.733702
VD : 0.598
BBB Penetration : 0.381
Fu : 0.204529
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.013
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.257
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.15
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.13
SAscore : 4.663
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.565
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.053
DILI : 0.982
AMES Toxicity : 0.634
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.002
Skin Sensitization : 0.012
Carcinogencity : 0.483
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.007
Bioconcentration Factor : 0.744
IGC50 : 3.652
LC50FM : 4.157
LC50DM : 5.1
NR-AR : 0.349
NR-AR-LBD: 0.463
NR-AhR : 0.656
NR-Aromatase : 0.922
NR-ER : 0.155
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.834
SR-ARE : 0.157
SR-ATAD5 : 0.524
SR-HSE : 0.028
SR-MMP : 0.223
SR-p53 : 0.682
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.361
t1/2 : 0.364
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