Canonical Smiles : COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : KEEWIHDTSNESJZ-YPSRJAKZSA-N
IUPAC : 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Pubchem ID : 42607953
Smiles : COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3O2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.14
Volume : 424.289
Density : 1.056
nHA : 10
nHD : 5
nRot : 5
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 6
TPSA : 155.14
logS : -3.919
logP: 1.032
logD7.4 : 1.612
ABSORPTION
Caco-2 Permeability : -6.232
MDCK Permeability : 0.0000382724
Pgp-inhibitor : 0.004
Pgp-substrate : 0.477
HIA : 0.803
F20% : 0.007
F30% : 0.993
DISTRIBUTION
PPB : 0.822206
VD : 0.625
BBB Penetration : 0.548
Fu : 0.108182
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.092
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.525
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.73
CYP 2D6 inhibitor : 0.227
CYP 2D6 substrate : 0.485
CYP 3A4 inhibitor : 0.076
CYP 3A4 substrate : 0.174
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MEDICINAL CHEMISTRY
QED : 0.431
SAscore : 3.925
Fsp : 0.409
MCE-18 : 86.29
NPscore : 1.961
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.098
DILI : 0.921
AMES Toxicity : 0.514
Rat Oral Acute Toxicity : 0.141
FDAMDD : 0.04
Skin Sensitization : 0.073
Carcinogencity : 0.935
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.197
Bioconcentration Factor : 0.812
IGC50 : 4.666
LC50FM : 6.591
LC50DM : 6.247
NR-AR : 0.025
NR-AR-LBD: 0.321
NR-AhR : 0.752
NR-Aromatase : 0.28
NR-ER : 0.145
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.904
SR-ARE : 0.163
SR-ATAD5 : 0.454
SR-HSE : 0.086
SR-MMP : 0.485
SR-p53 : 0.594
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.937
t1/2 : 0.157
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