Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)[O-])O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O.[Na+]
Inchi Key : NFRDITFSDGVRKK-VBXOIZFTSA-M
IUPAC : sodium;2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-olate;sulfuric acid
Pubchem ID : 23696393
Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)[O-])O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O.[Na+]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 609.15
Volume : 550.999
Density : 1.106
nHA : 16
nHD : 9
nRot : 6
nRing : 5
Max Ring : 10
nHet: 16
fChar : -1
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 272.26
logS : -3.911
logP: -0.877
logD7.4 : 0.795
ABSORPTION
Caco-2 Permeability : -6.3
MDCK Permeability : 0.0000330235
Pgp-inhibitor : 0.002
Pgp-substrate : 0.986
HIA : 0.885
F20% : 0.035
F30% : 0.999
DISTRIBUTION
PPB : 0.828934
VD : 0.706
BBB Penetration : 0.096
Fu : 0.175161
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.024
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.352
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.133
SAscore : 5.037
Fsp : 0.444
MCE-18 : 122.949
NPscore : 1.839
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.138
DILI : 0.981
AMES Toxicity : 0.838
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.028
Skin Sensitization : 0.035
Carcinogencity : 0.174
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.016
Bioconcentration Factor : 0.914
IGC50 : 4.004
LC50FM : 4.979
LC50DM : 5.589
NR-AR : 0.482
NR-AR-LBD: 0.653
NR-AhR : 0.782
NR-Aromatase : 0.914
NR-ER : 0.188
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.942
SR-ARE : 0.121
SR-ATAD5 : 0.531
SR-HSE : 0.196
SR-MMP : 0.54
SR-p53 : 0.697
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.449
t1/2 : 0.543
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