Canonical Smiles : Coc1=C(C(=C2C(=C1)Oc(=Cc2=O)C3=Cc=C(C=C3)O)O)C4C(C(C(C(O4)Co)O)O)Oc5C(C(C(C(O5)Co)O)O)O
Inchi Key : Vggsulwdcmwzpo-Odemiogvsa-N
IUPAC : 6-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxychromen-4-One
Pubchem ID : 155692
Smiles : COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 608.17
Volume : 560.823
Density : 1.084
nHA : 15
nHD : 9
nRot : 7
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.233
Stereo Centers : 10
TPSA : 249.2
logS : -3.18
logP: -0.482
logD7.4 : 0.54
ABSORPTION
Caco-2 Permeability : -6.266
MDCK Permeability : 0.000110929
Pgp-inhibitor : 0.001
Pgp-substrate : 0.962
HIA : 0.985
F20% : 0.95
F30% : 0.999
DISTRIBUTION
PPB : 0.717833
VD : 0.583
BBB Penetration : 0.401
Fu : 0.283446
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.032
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.468
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.171
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.144
SAscore : 4.713
Fsp : 0.464
MCE-18 : 118.585
NPscore : 1.796
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.131
DILI : 0.953
AMES Toxicity : 0.528
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.003
Skin Sensitization : 0.021
Carcinogencity : 0.05
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.017
Bioconcentration Factor : 0.783
IGC50 : 3.918
LC50FM : 4.416
LC50DM : 5.48
NR-AR : 0.074
NR-AR-LBD: 0.34
NR-AhR : 0.795
NR-Aromatase : 0.931
NR-ER : 0.173
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.941
SR-ARE : 0.337
SR-ATAD5 : 0.868
SR-HSE : 0.262
SR-MMP : 0.657
SR-p53 : 0.906
Acute/Aquatic Toxicity Rule : 3
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 : 1.278
t1/2 : 0.297
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