Canonical Smiles : CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Inchi Key : GMYLPJSOUAYAGD-UHFFFAOYSA-N
IUPAC : [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxyoxan-2-yl]methyl acetate
Pubchem ID : 14353454
Smiles : CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 636.17
Volume : 584.273
Density : 1.089
nHA : 16
nHD : 8
nRot : 8
nRing : 5
Max Ring : 10
nHet: 16
fChar : 0
nRig : 31
Flexibility : 0.258
Stereo Centers : 10
TPSA : 255.27
logS : -4.313
logP: -0.212
logD7.4 : 1.524
ABSORPTION
Caco-2 Permeability : -6.287
MDCK Permeability : 0.0000904165
Pgp-inhibitor : 0.001
Pgp-substrate : 0.992
HIA : 0.877
F20% : 0.009
F30% : 0.997
DISTRIBUTION
PPB : 0.746596
VD : 0.517
BBB Penetration : 0.177
Fu : 0.243278
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.024
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.476
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.153
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.142
SAscore : 4.735
Fsp : 0.448
MCE-18 : 121.667
NPscore : 1.85
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 : 0.009
H-HT : 0.067
DILI : 0.98
AMES Toxicity : 0.75
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.006
Skin Sensitization : 0.01
Carcinogencity : 0.793
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.82
IGC50 : 4.153
LC50FM : 5.631
LC50DM : 5.598
NR-AR : 0.244
NR-AR-LBD: 0.492
NR-AhR : 0.719
NR-Aromatase : 0.897
NR-ER : 0.144
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.943
SR-ARE : 0.146
SR-ATAD5 : 0.502
SR-HSE : 0.119
SR-MMP : 0.508
SR-p53 : 0.877
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 : 1.482
t1/2 : 0.301
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