Canonical Smiles : COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O
Inchi Key : IKUQEFGEUOOPGY-QSDFBURQSA-N
IUPAC : 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Pubchem ID : 5318566
Smiles : COc1cc2ccc(=O)oc2c(OC)c1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.11
Volume : 351.639
Density : 1.092
nHA : 10
nHD : 4
nRot : 5
nRing : 3
Max Ring : 10
nHet: 10
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 5
TPSA : 148.05
logS : -2.107
logP: -0.575
logD7.4 : 0.085
ABSORPTION
Caco-2 Permeability : -5.643
MDCK Permeability : 0.0000646684
Pgp-inhibitor : 0.001
Pgp-substrate : 0.606
HIA : 0.615
F20% : 0.054
F30% : 0.835
DISTRIBUTION
PPB : 0.376668
VD : 0.837
BBB Penetration : 0.731
Fu : 0.401308
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.716
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.371
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.274
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.037
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MEDICINAL CHEMISTRY
QED : 0.473
SAscore : 3.801
Fsp : 0.471
MCE-18 : 68
NPscore : 1.872
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.045
H-HT : 0.678
DILI : 0.95
AMES Toxicity : 0.285
Rat Oral Acute Toxicity : 0.211
FDAMDD : 0.017
Skin Sensitization : 0.034
Carcinogencity : 0.53
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.016
Bioconcentration Factor : 0.675
IGC50 : 2.314
LC50FM : 3.062
LC50DM : 3.955
NR-AR : 0.805
NR-AR-LBD: 0.254
NR-AhR : 0.083
NR-Aromatase : 0.615
NR-ER : 0.094
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.022
SR-ARE : 0.092
SR-ATAD5 : 0.338
SR-HSE : 0.012
SR-MMP : 0.027
SR-p53 : 0.255
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.371
t1/2 : 0.532
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