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Details of : Flavonol O-glycosides
Canonical Smiles : OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O
Inchi Key :
IUPAC : flavonol 3-O-glycoside
Pubchem ID : CHEBI:14268
Smiles : *c1cc(*)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3cc(*)c(*)c(*)c3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 395.08
Volume : 350.585
Density : 1.127
nHA : 8
nHD : 4
nRot : 4
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 129.59
logS : -4.421
logP: 2.318
logD7.4 : 1.934
ABSORPTION
Caco-2 Permeability : -5.648
MDCK Permeability : 0.00000907775
Pgp-inhibitor : 0.068
Pgp-substrate : 0.785
HIA : 0.863
F20% : 0.004
F30% : 0.16
DISTRIBUTION
PPB : 0.816234
VD : 0.608
BBB Penetration : 0.048
Fu : 0.055828
METABOLISM
CYP 1A2 inhibitor : 0.208
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.089
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.338
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.252
CYP 3A4 inhibitor : 0.2
CYP 3A4 substrate : 0.041
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 5.918
Fsp : 0.286
MCE-18 : 94.37
NPscore : 1.564
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.069
DILI : 0.911
AMES Toxicity : 0.598
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.259
Skin Sensitization : 0.027
Carcinogencity : 0.104
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.021
Bioconcentration Factor : 1.928
IGC50 : 5.207
LC50FM : 6.616
LC50DM : 6.191
NR-AR : 0.004
NR-AR-LBD: 0.985
NR-AhR : 0.957
NR-Aromatase : 0.972
NR-ER : 0.693
NR-ER-LBD : 0.965
NR-PPAR-gamma : 0.998
SR-ARE : 0.998
SR-ATAD5 : 0.998
SR-HSE : 0.998
SR-MMP : 0.99
SR-p53 : 0.999
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.982
t1/2 : 0.226
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