Chemoinformaics analysis of 6-Methoxy-9-methylfuro[2,3-b]quinolin-4-one


Molecular Weight 229.235 nRot 1
Heavy Atom Molecular Weight 218.147 nRig 7
Exact Molecular Weight 229.074 nRing 3
Solubility: LogS -2.963 nHRing 2
Solubility: LogP 2.668 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 4 APOL 32.5507
nHD 0 BPOL 17.0853
QED 0.516
Synth 3.083
Natural Product Likeliness 1.516
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.48
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.546
MDCK 0.0000289
BBB 0.985
PPB 0.804097
VDSS 0.388
FU 0.176085
CYP1A2-inh 0.363
CYP1A2-sub 0.785
CYP2c19-inh 0.353
CYP2c19-sub 0.864
CYP2c9-inh 0.251
CYP2c9-sub 0.684
CYP2d6-inh 0.005
CYP2d6-sub 0.607
CYP3a4-inh 0.166
CYP3a4-sub 0.267
CL 11.237
T12 0.867
hERG 0.009
Ames 0.035
ROA 0.07
SkinSen 0.096
Carcinogencity 0.195
EI 0.667
Respiratory 0.053
NR-Aromatase 0.015
Antiviral No
Prediction 0.65943