Canonical Smiles : CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Inchi Key : DQBVFTJNUYZVQL-CLFUFSEMSA-N
IUPAC : 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Pubchem ID : 57401109
Smiles : C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 564.15
Volume : 517.441
Density : 1.09
nHA : 14
nHD : 8
nRot : 5
nRing : 5
Max Ring : 10
nHet: 14
fChar : 0
nRig : 30
Flexibility : 0.167
Stereo Centers : 9
TPSA : 228.97
logS : -4.932
logP: 0.626
logD7.4 : 0.16
ABSORPTION
Caco-2 Permeability : -6.361
MDCK Permeability : 0.0000305955
Pgp-inhibitor : 0.005
Pgp-substrate : 0.997
HIA : 0.533
F20% : 0.001
F30% : 0.997
DISTRIBUTION
PPB : 0.837193
VD : 0.74
BBB Penetration : 0.061
Fu : 0.117954
METABOLISM
CYP 1A2 inhibitor : 0.122
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.138
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.184
SAscore : 4.602
Fsp : 0.423
MCE-18 : 116.838
NPscore : 1.951
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.149
H-HT : 0.08
DILI : 0.978
AMES Toxicity : 0.804
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.008
Skin Sensitization : 0.488
Carcinogencity : 0.221
Eye Corrosion : 0.003
Eye Irritation : 0.054
Respiratory Toxicity : 0.026
Bioconcentration Factor : 0.918
IGC50 : 4.355
LC50FM : 4.96
LC50DM : 6.381
NR-AR : 0.277
NR-AR-LBD: 0.756
NR-AhR : 0.845
NR-Aromatase : 0.852
NR-ER : 0.327
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.537
SR-ARE : 0.162
SR-ATAD5 : 0.045
SR-HSE : 0.013
SR-MMP : 0.396
SR-p53 : 0.897
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 : 1.258
t1/2 : 0.495
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