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Plant List having: Kaempferol 3,4-O-di-O-bD-glucoside | 1 | Allium tuberosum |
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Details of : Kaempferol 3,4-O-di-O-bD-glucoside
Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Inchi Key : 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
IUPAC : 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Pubchem ID : 14730435
Smiles : O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)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 : -3.735
logP: -1.271
logD7.4 : 0.288
ABSORPTION
Caco-2 Permeability : -6.358
MDCK Permeability : 0.000111795
Pgp-inhibitor : 0.001
Pgp-substrate : 0.982
HIA : 0.906
F20% : 0.195
F30% : 0.999
DISTRIBUTION
PPB : 0.739705
VD : 0.619
BBB Penetration : 0.382
Fu : 0.224878
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.014
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.246
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.152
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.13
SAscore : 4.646
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.516
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 : 0.025
H-HT : 0.057
DILI : 0.982
AMES Toxicity : 0.677
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.003
Skin Sensitization : 0.012
Carcinogencity : 0.417
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.008
Bioconcentration Factor : 0.748
IGC50 : 3.519
LC50FM : 3.937
LC50DM : 5.088
NR-AR : 0.391
NR-AR-LBD: 0.474
NR-AhR : 0.69
NR-Aromatase : 0.928
NR-ER : 0.146
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.763
SR-ARE : 0.149
SR-ATAD5 : 0.505
SR-HSE : 0.032
SR-MMP : 0.246
SR-p53 : 0.636
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.326
t1/2 : 0.352
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