Canonical Smiles : C1=Cc(=Cc=C1C2=Coc3=Cc(=Cc(=C3C2=O)O)Oc4C(C(C(C(O4)Co)O)O)O)O
Inchi Key : Zcoljuohxjrhdi-Cmwlgvbasa-N
IUPAC : 5-Hydroxy-3-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Pubchem ID : 5281377
Smiles : O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
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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 : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 170.05
logS : -3.896
logP: 0.064
logD7.4 : 1.515
ABSORPTION
Caco-2 Permeability : -6.148
MDCK Permeability : 0.0000291575
Pgp-inhibitor : 0.002
Pgp-substrate : 0.655
HIA : 0.659
F20% : 0.053
F30% : 0.993
DISTRIBUTION
PPB : 0.902502
VD : 0.804
BBB Penetration : 0.092
Fu : 0.0793418
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.473
CYP 2D6 inhibitor : 0.178
CYP 2D6 substrate : 0.249
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.026
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MEDICINAL CHEMISTRY
QED : 0.331
SAscore : 3.833
Fsp : 0.286
MCE-18 : 84.259
NPscore : 1.932
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.055
DILI : 0.784
AMES Toxicity : 0.516
Rat Oral Acute Toxicity : 0.082
FDAMDD : 0.015
Skin Sensitization : 0.109
Carcinogencity : 0.771
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.79
IGC50 : 4.183
LC50FM : 4.918
LC50DM : 5.677
NR-AR : 0.071
NR-AR-LBD: 0.226
NR-AhR : 0.84
NR-Aromatase : 0.629
NR-ER : 0.395
NR-ER-LBD : 0.171
NR-PPAR-gamma : 0.814
SR-ARE : 0.404
SR-ATAD5 : 0.207
SR-HSE : 0.197
SR-MMP : 0.564
SR-p53 : 0.858
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 : 2.755
t1/2 : 0.418
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