Canonical Smiles : C1=Cc(=Cc=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)Oc4C(C(C(O4)Co)O)O)O
Inchi Key : Poqicxmtupvzmx-Uxynsrgzsa-N
IUPAC : 3-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Oxy-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One
Pubchem ID : 5318717
Smiles : O=c1c(OC2OC(CO)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 418.09
Volume : 387.061
Density : 1.08
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 4
TPSA : 170.05
logS : -3.937
logP: 0.781
logD7.4 : 1.452
ABSORPTION
Caco-2 Permeability : -5.969
MDCK Permeability : 0.00000745075
Pgp-inhibitor : 0.004
Pgp-substrate : 0.139
HIA : 0.409
F20% : 0.093
F30% : 0.993
DISTRIBUTION
PPB : 0.899277
VD : 0.937
BBB Penetration : 0.03
Fu : 0.123432
METABOLISM
CYP 1A2 inhibitor : 0.103
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.702
CYP 2D6 inhibitor : 0.257
CYP 2D6 substrate : 0.2
CYP 3A4 inhibitor : 0.206
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 3.708
Fsp : 0.25
MCE-18 : 83
NPscore : 2.121
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 : 0.019
H-HT : 0.119
DILI : 0.979
AMES Toxicity : 0.771
Rat Oral Acute Toxicity : 0.138
FDAMDD : 0.015
Skin Sensitization : 0.111
Carcinogencity : 0.176
Eye Corrosion : 0.003
Eye Irritation : 0.052
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.788
IGC50 : 4.026
LC50FM : 4.997
LC50DM : 5.168
NR-AR : 0.043
NR-AR-LBD: 0.56
NR-AhR : 0.93
NR-Aromatase : 0.946
NR-ER : 0.557
NR-ER-LBD : 0.823
NR-PPAR-gamma : 0.935
SR-ARE : 0.556
SR-ATAD5 : 0.384
SR-HSE : 0.293
SR-MMP : 0.849
SR-p53 : 0.892
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.122
t1/2 : 0.81
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