Canonical Smiles : Coc1=Cc=C(C=C1)C2=Cc(=O)C3=C(O2)C=C4C(=C3)C=Co4
Inchi Key : Wxbakljxqyicht-Uhfffaoysa-N
IUPAC : 7-(4-Methoxyphenyl)Furo[3,2-G]Chromen-5-One
Pubchem ID : 11346860
Smiles : COc1ccc(-c2cc(=O)c3cc4ccoc4cc3o2)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.07
Volume : 297.091
Density : 0.983
nHA : 4
nHD : 0
nRot : 2
nRing : 4
Max Ring : 13
nHet: 4
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 0
TPSA : 52.58
logS : -6.482
logP: 4.49
logD7.4 : 2.926
ABSORPTION
Caco-2 Permeability : -4.674
MDCK Permeability : 0.0000256812
Pgp-inhibitor : 0.955
Pgp-substrate : 0.464
HIA : 0.006
F20% : 0.084
F30% : 0.998
DISTRIBUTION
PPB : 0.941963
VD : 0.769
BBB Penetration : 0.009
Fu : 0.0562362
METABOLISM
CYP 1A2 inhibitor : 0.963
CYP 1A2 substrate : 0.842
CYP 2C19 inhibitor : 0.706
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.527
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.651
CYP 2D6 substrate : 0.931
CYP 3A4 inhibitor : 0.705
CYP 3A4 substrate : 0.258
|
|
MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 2.219
Fsp : 0.056
MCE-18 : 20
NPscore : 0.63
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.316
H-HT : 0.121
DILI : 0.948
AMES Toxicity : 0.772
Rat Oral Acute Toxicity : 0.681
FDAMDD : 0.89
Skin Sensitization : 0.424
Carcinogencity : 0.692
Eye Corrosion : 0.003
Eye Irritation : 0.916
Respiratory Toxicity : 0.781
Bioconcentration Factor : 3.033
IGC50 : 4.961
LC50FM : 6.097
LC50DM : 6.601
NR-AR : 0.405
NR-AR-LBD: 0.033
NR-AhR : 0.919
NR-Aromatase : 0.865
NR-ER : 0.943
NR-ER-LBD : 0.703
NR-PPAR-gamma : 0.014
SR-ARE : 0.93
SR-ATAD5 : 0.99
SR-HSE : 0.155
SR-MMP : 0.777
SR-p53 : 0.874
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.105
t1/2 : 0.146
|