Canonical Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O
Inchi Key : BDCDNTVZSILEOY-UXYNSRGZSA-N
IUPAC : 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Pubchem ID : 5490064
Smiles : O=c1c(OC2OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.08
Volume : 395.851
Density : 1.097
nHA : 11
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 4
TPSA : 190.28
logS : -3.944
logP: 0.341
logD7.4 : 0.896
ABSORPTION
Caco-2 Permeability : -6.145
MDCK Permeability : 0.00000723486
Pgp-inhibitor : 0.004
Pgp-substrate : 0.216
HIA : 0.677
F20% : 0.279
F30% : 0.996
DISTRIBUTION
PPB : 0.88195
VD : 0.879
BBB Penetration : 0.019
Fu : 0.129827
METABOLISM
CYP 1A2 inhibitor : 0.111
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.391
CYP 2D6 inhibitor : 0.111
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.122
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.276
SAscore : 3.836
Fsp : 0.25
MCE-18 : 86.32
NPscore : 2.213
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.156
DILI : 0.981
AMES Toxicity : 0.808
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.027
Skin Sensitization : 0.326
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.27
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.869
IGC50 : 3.955
LC50FM : 5.036
LC50DM : 5.29
NR-AR : 0.038
NR-AR-LBD: 0.518
NR-AhR : 0.921
NR-Aromatase : 0.906
NR-ER : 0.444
NR-ER-LBD : 0.829
NR-PPAR-gamma : 0.939
SR-ARE : 0.56
SR-ATAD5 : 0.34
SR-HSE : 0.441
SR-MMP : 0.849
SR-p53 : 0.856
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.769
t1/2 : 0.886
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