Canonical Smiles : Cc1C(C(C(C(O1)Occ2C(C(C(C(O2)Oc3=C(C(=C4C(=C3)Oc(=Cc4=O)C5=Cc=C(C=C5)Oc)O)Oc)O)O)O)O)O)Oc(=O)C
Inchi Key : Pxjgtasagkwqqj-Tujchehesa-N
IUPAC : [(3R,4R,6R)-4,5-Dihydroxy-2-Methyl-6-[[(3S,4S,6S)-3,4,5-Trihydroxy-6-[5-Hydroxy-6-Methoxy-2-(4-Methoxyphenyl)-4-Oxochromen-7-Yl]Oxyoxan-2-Yl]Methoxy]Oxan-3-Yl] Acetate
Pubchem ID : 44258443
Smiles : COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(OC(C)=O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 664.2
Volume : 618.865
Density : 1.073
nHA : 16
nHD : 6
nRot : 10
nRing : 5
Max Ring : 10
nHet: 16
fChar : 0
nRig : 31
Flexibility : 0.323
Stereo Centers : 10
TPSA : 233.27
logS : -3.877
logP: 0.941
logD7.4 : 1.789
ABSORPTION
Caco-2 Permeability : -6.208
MDCK Permeability : 0.0000888068
Pgp-inhibitor : 0.007
Pgp-substrate : 0.994
HIA : 0.944
F20% : 0.005
F30% : 0.992
DISTRIBUTION
PPB : 0.671557
VD : 0.528
BBB Penetration : 0.227
Fu : 0.229835
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.495
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.397
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.197
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.039
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MEDICINAL CHEMISTRY
QED : 0.162
SAscore : 4.766
Fsp : 0.484
MCE-18 : 120.217
NPscore : 1.879
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.084
H-HT : 0.237
DILI : 0.96
AMES Toxicity : 0.645
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.01
Skin Sensitization : 0.012
Carcinogencity : 0.452
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.014
Bioconcentration Factor : 1.238
IGC50 : 4.085
LC50FM : 5.553
LC50DM : 6.495
NR-AR : 0.527
NR-AR-LBD: 0.388
NR-AhR : 0.59
NR-Aromatase : 0.902
NR-ER : 0.123
NR-ER-LBD : 0.13
NR-PPAR-gamma : 0.936
SR-ARE : 0.471
SR-ATAD5 : 0.85
SR-HSE : 0.425
SR-MMP : 0.459
SR-p53 : 0.921
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.207
t1/2 : 0.14
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