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Details of : Kaempferol-7-Alpha-L-Rhamnofuranoside
Canonical Smiles : c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@H](C)O)O)O
Inchi Key : PMWOCSJXZDDAPR-PUKLNTFGNA-N
IUPAC :
Pubchem ID :
Smiles : C[C@H](O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H]1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 5
TPSA : 170.05
logS : -4.224
logP: 1.768
logD7.4 : 1.378
ABSORPTION
Caco-2 Permeability : -6.217
MDCK Permeability : 0.0000121247
Pgp-inhibitor : 0.023
Pgp-substrate : 0.719
HIA : 0.133
F20% : 0.003
F30% : 0.994
DISTRIBUTION
PPB : 0.949354
VD : 0.813
BBB Penetration : 0.018
Fu : 0.0686943
METABOLISM
CYP 1A2 inhibitor : 0.376
CYP 1A2 substrate : 0.061
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.208
CYP 2C9 substrate : 0.59
CYP 2D6 inhibitor : 0.462
CYP 2D6 substrate : 0.175
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.346
SAscore : 3.985
Fsp : 0.286
MCE-18 : 85.704
NPscore : 1.968
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.103
H-HT : 0.091
DILI : 0.979
AMES Toxicity : 0.798
Rat Oral Acute Toxicity : 0.051
FDAMDD : 0.011
Skin Sensitization : 0.507
Carcinogencity : 0.207
Eye Corrosion : 0.003
Eye Irritation : 0.104
Respiratory Toxicity : 0.081
Bioconcentration Factor : 0.848
IGC50 : 4.379
LC50FM : 4.962
LC50DM : 5.507
NR-AR : 0.04
NR-AR-LBD: 0.607
NR-AhR : 0.916
NR-Aromatase : 0.924
NR-ER : 0.667
NR-ER-LBD : 0.776
NR-PPAR-gamma : 0.944
SR-ARE : 0.551
SR-ATAD5 : 0.369
SR-HSE : 0.046
SR-MMP : 0.781
SR-p53 : 0.932
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.746
t1/2 : 0.761
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