Canonical Smiles : Coc1=C2C(=Cc3=C1Oc=C3)C=Cc(=O)O2
Inchi Key : Qxkhynvanleoeg-Uhfffaoysa-N
IUPAC : 9-Methoxyfuro[3,2-G]Chromen-7-One
Pubchem ID : 4114
Smiles : COc1c2occc2cc2ccc(=O)oc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.04
Volume : 209.781
Density : 1.03
nHA : 4
nHD : 0
nRot : 1
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 52.58
logS : -3.686
logP: 2.071
logD7.4 : 2.333
ABSORPTION
Caco-2 Permeability : -4.695
MDCK Permeability : 0.0000305627
Pgp-inhibitor : 0.006
Pgp-substrate : 0.003
HIA : 0.007
F20% : 0.007
F30% : 0.724
DISTRIBUTION
PPB : 0.829626
VD : 0.657
BBB Penetration : 0.035
Fu : 0.132162
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.891
CYP 2C19 inhibitor : 0.472
CYP 2C19 substrate : 0.082
CYP 2C9 inhibitor : 0.242
CYP 2C9 substrate : 0.744
CYP 2D6 inhibitor : 0.787
CYP 2D6 substrate : 0.642
CYP 3A4 inhibitor : 0.744
CYP 3A4 substrate : 0.201
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MEDICINAL CHEMISTRY
QED : 0.586
SAscore : 2.521
Fsp : 0.083
MCE-18 : 15
NPscore : 1.258
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.79
DILI : 0.955
AMES Toxicity : 0.268
Rat Oral Acute Toxicity : 0.174
FDAMDD : 0.23
Skin Sensitization : 0.183
Carcinogencity : 0.89
Eye Corrosion : 0.004
Eye Irritation : 0.096
Respiratory Toxicity : 0.878
Bioconcentration Factor : 1.549
IGC50 : 3.174
LC50FM : 3.959
LC50DM : 4.741
NR-AR : 0.191
NR-AR-LBD: 0.008
NR-AhR : 0.933
NR-Aromatase : 0.773
NR-ER : 0.173
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.141
SR-ARE : 0.142
SR-ATAD5 : 0.333
SR-HSE : 0.019
SR-MMP : 0.165
SR-p53 : 0.647
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.332
t1/2 : 0.772
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