Chemoinformaics analysis of 4-Methoxy-1-Methyl-2-Quinolones


Molecular Weight 189.214 nRot 1
Heavy Atom Molecular Weight 178.126 nRig 12
Exact Molecular Weight 189.079 nRing 2
Solubility: LogS -1.61 nHRing 1
Solubility: LogP 1.563 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 3 APOL 28.4087
nHD 0 BPOL 15.3493
QED 0.681
Synth 1.787
Natural Product Likeliness -0.364
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.041
HIA 0.005
CACO-2 -4.676
MDCK 0.0000314
BBB 0.993
PPB 0.812462
VDSS 1.026
FU 0.107877
CYP1A2-inh 0.98
CYP1A2-sub 0.963
CYP2c19-inh 0.434
CYP2c19-sub 0.889
CYP2c9-inh 0.057
CYP2c9-sub 0.853
CYP2d6-inh 0.009
CYP2d6-sub 0.894
CYP3a4-inh 0.058
CYP3a4-sub 0.46
CL 7.543
T12 0.637
hERG 0.031
Ames 0.895
ROA 0.043
SkinSen 0.28
Carcinogencity 0.911
EI 0.961
Respiratory 0.799
NR-Aromatase 0.014
Antiviral No
Prediction 0.684446