Chemoinformaics analysis of 7-Methoxy-2-methylquinoline-5,8-dione


Molecular Weight 203.197 nRot 1
Heavy Atom Molecular Weight 194.125 nRig 13
Exact Molecular Weight 203.058 nRing 2
Solubility: LogS -2.755 nHRing 1
Solubility: LogP 1.144 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 27.8771
nHD 0 BPOL 13.6409
QED 0.69
Synth 2.472
Natural Product Likeliness 0.985
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.618
MDCK 0.0000244
BBB 0.482
PPB 0.906696
VDSS 0.499
FU 0.0250706
CYP1A2-inh 0.975
CYP1A2-sub 0.904
CYP2c19-inh 0.543
CYP2c19-sub 0.405
CYP2c9-inh 0.29
CYP2c9-sub 0.497
CYP2d6-inh 0.261
CYP2d6-sub 0.442
CYP3a4-inh 0.217
CYP3a4-sub 0.227
CL 6.667
T12 0.626
hERG 0.019
Ames 0.951
ROA 0.869
SkinSen 0.853
Carcinogencity 0.862
EI 0.887
Respiratory 0.915
NR-Aromatase 0.235
Antiviral No
Prediction 0.633852