Canonical Smiles : C1Oc2=C(O1)C=C(C=C2)C3=Cc(=O)C4=C(O3)C5=C(C=C4)Oc=C5
Inchi Key : Olrntgnfkyrphw-Uhfffaoysa-N
IUPAC : 2-(1,3-Benzodioxol-5-Yl)Furo[2,3-H]Chromen-4-One
Pubchem ID : 10957726
Smiles : O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.05
Volume : 297.325
Density : 1.029
nHA : 5
nHD : 0
nRot : 1
nRing : 5
Max Ring : 13
nHet: 5
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 0
TPSA : 61.81
logS : -6.647
logP: 4.37
logD7.4 : 3.026
ABSORPTION
Caco-2 Permeability : -4.711
MDCK Permeability : 0.000038031
Pgp-inhibitor : 0.816
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.006
F30% : 0.927
DISTRIBUTION
PPB : 0.942674
VD : 0.816
BBB Penetration : 0.004
Fu : 0.0546791
METABOLISM
CYP 1A2 inhibitor : 0.992
CYP 1A2 substrate : 0.175
CYP 2C19 inhibitor : 0.913
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.594
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.937
CYP 2D6 substrate : 0.933
CYP 3A4 inhibitor : 0.921
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 2.468
Fsp : 0.056
MCE-18 : 50.526
NPscore : 0.798
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.236
DILI : 0.958
AMES Toxicity : 0.272
Rat Oral Acute Toxicity : 0.306
FDAMDD : 0.381
Skin Sensitization : 0.105
Carcinogencity : 0.94
Eye Corrosion : 0.003
Eye Irritation : 0.425
Respiratory Toxicity : 0.789
Bioconcentration Factor : 2.534
IGC50 : 4.694
LC50FM : 6.222
LC50DM : 6.263
NR-AR : 0.4
NR-AR-LBD: 0.241
NR-AhR : 0.977
NR-Aromatase : 0.857
NR-ER : 0.845
NR-ER-LBD : 0.595
NR-PPAR-gamma : 0.011
SR-ARE : 0.939
SR-ATAD5 : 0.992
SR-HSE : 0.423
SR-MMP : 0.828
SR-p53 : 0.898
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.883
t1/2 : 0.125
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