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Details of : Kaempferol-7-O-Beta-D-Glucoside-O-Alpha-L-Rhamnosyl...Pl
Canonical Smiles : C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Inchi Key : JYXSWDCPHRTYGU-RVCYDTIBSA-N
IUPAC :
Pubchem ID : CHEBI:68882
Smiles : C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.16
Volume : 543.527
Density : 1.093
nHA : 15
nHD : 9
nRot : 6
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 249.2
logS : -4.484
logP: 0.038
logD7.4 : -0.179
ABSORPTION
Caco-2 Permeability : -6.445
MDCK Permeability : 0.0000418831
Pgp-inhibitor : 0.004
Pgp-substrate : 0.995
HIA : 0.747
F20% : 0.002
F30% : 0.998
DISTRIBUTION
PPB : 0.805987
VD : 0.708
BBB Penetration : 0.07
Fu : 0.128417
METABOLISM
CYP 1A2 inhibitor : 0.129
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.222
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.154
SAscore : 4.653
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.873
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 : 0.183
H-HT : 0.065
DILI : 0.98
AMES Toxicity : 0.799
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.002
Skin Sensitization : 0.345
Carcinogencity : 0.089
Eye Corrosion : 0.003
Eye Irritation : 0.041
Respiratory Toxicity : 0.017
Bioconcentration Factor : 0.924
IGC50 : 4.115
LC50FM : 4.709
LC50DM : 6.135
NR-AR : 0.557
NR-AR-LBD: 0.647
NR-AhR : 0.665
NR-Aromatase : 0.83
NR-ER : 0.274
NR-ER-LBD : 0.095
NR-PPAR-gamma : 0.212
SR-ARE : 0.132
SR-ATAD5 : 0.05
SR-HSE : 0.013
SR-MMP : 0.275
SR-p53 : 0.861
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 : 1.168
t1/2 : 0.585
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