Canonical Smiles : Cc1C(C(C(C(O1)Oc2C(Oc(C(C2O)O)Oc3=Cc4=C(C(=C3)Oc)C(=O)C(=Cc5=Cc(=C(C(=C5)O)O)O)O4)Co)O)O)O
Inchi Key : Vnqwbhcoidfebh-Uhfffaoysa-N
IUPAC : 6-[3,4-Dihydroxy-6-(Hydroxymethyl)-5-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxyoxan-2-Yl]Oxy-4-Methoxy-2-[(3,4,5-Trihydroxyphenyl)Methylidene]-1-Benzofuran-3-One
Pubchem ID : 42607781
Smiles : COc1cc(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)cc2c1C(=O)C(=Cc1cc(O)c(O)c(O)c1)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 624.17
Volume : 569.614
Density : 1.096
nHA : 16
nHD : 9
nRot : 7
nRing : 5
Max Ring : 9
nHet: 16
fChar : 0
nRig : 30
Flexibility : 0.233
Stereo Centers : 10
TPSA : 254.52
logS : -1.806
logP: -0.907
logD7.4 : 0.418
ABSORPTION
Caco-2 Permeability : -6.311
MDCK Permeability : 0.000075847
Pgp-inhibitor : 0.004
Pgp-substrate : 0.996
HIA : 0.986
F20% : 0.932
F30% : 0.998
DISTRIBUTION
PPB : 0.859623
VD : 0.45
BBB Penetration : 0.363
Fu : 0.138986
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.069
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.125
SAscore : 4.875
Fsp : 0.464
MCE-18 : 122.073
NPscore : 1.748
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.147
DILI : 0.962
AMES Toxicity : 0.712
Rat Oral Acute Toxicity : 0.245
FDAMDD : 0.576
Skin Sensitization : 0.047
Carcinogencity : 0.691
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.036
Bioconcentration Factor : 0.868
IGC50 : 3.872
LC50FM : 4.988
LC50DM : 5.375
NR-AR : 0.041
NR-AR-LBD: 0.346
NR-AhR : 0.777
NR-Aromatase : 0.778
NR-ER : 0.225
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.945
SR-ARE : 0.166
SR-ATAD5 : 0.735
SR-HSE : 0.658
SR-MMP : 0.854
SR-p53 : 0.898
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.97
t1/2 : 0.622
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