Canonical Smiles : C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Inchi Key : BUOLDWJIICQRBU-UHFFFAOYSA-N
IUPAC : [8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Pubchem ID : 14521001
Smiles : O=C(OC1Cc2c(O)cc(O)c(C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 746.15
Volume : 695.863
Density : 1.072
nHA : 17
nHD : 13
nRot : 6
nRing : 7
Max Ring : 10
nHet: 17
fChar : 0
nRig : 41
Flexibility : 0.146
Stereo Centers : 5
TPSA : 307.75
logS : -3.875
logP: 2.423
logD7.4 : 1.451
ABSORPTION
Caco-2 Permeability : -7.036
MDCK Permeability : 0.00000386109
Pgp-inhibitor : 0.045
Pgp-substrate : 0
HIA : 0.994
F20% : 0.997
F30% : 1
DISTRIBUTION
PPB : 0.821853
VD : 0.362
BBB Penetration : 0
Fu : 0.142208
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.029
CYP 2C9 inhibitor : 0.394
CYP 2C9 substrate : 0.257
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.162
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.153
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MEDICINAL CHEMISTRY
QED : 0.09
SAscore : 4.926
Fsp : 0.162
MCE-18 : 154.116
NPscore : 1.785
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.187
DILI : 0.95
AMES Toxicity : 0.102
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.369
Skin Sensitization : 0.978
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.935
Respiratory Toxicity : 0.004
Bioconcentration Factor : 0.746
IGC50 : 4.552
LC50FM : 5.924
LC50DM : 6.082
NR-AR : 0.001
NR-AR-LBD: 0.035
NR-AhR : 0.654
NR-Aromatase : 0.452
NR-ER : 0.668
NR-ER-LBD : 0.995
NR-PPAR-gamma : 0.748
SR-ARE : 0.368
SR-ATAD5 : 0.057
SR-HSE : 0.972
SR-MMP : 0.962
SR-p53 : 0.598
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.148
t1/2 : 0.814
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