Chemoinformaics analysis of 5,6,7-TRIMETHOXY-2-METHYLISOQUINOLIN-1-ONE


Molecular Weight 249.266 nRot 3
Heavy Atom Molecular Weight 234.146 nRig 6
Exact Molecular Weight 249.1 nRing 2
Solubility: LogS -1.973 nHRing 1
Solubility: LogP 2.848 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 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 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 5 APOL 36.0199
nHD 0 BPOL 22.8341
QED 0.662
Synth 2.292
Natural Product Likeliness -0.45
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.562
MDCK 0.0000236
BBB 0.986
PPB 0.606998
VDSS 1.222
FU 0.32209
CYP1A2-inh 0.671
CYP1A2-sub 0.944
CYP2c19-inh 0.06
CYP2c19-sub 0.833
CYP2c9-inh 0.027
CYP2c9-sub 0.273
CYP2d6-inh 0.174
CYP2d6-sub 0.775
CYP3a4-inh 0.055
CYP3a4-sub 0.302
CL 5.848
T12 0.396
hERG 0.03
Ames 0.009
ROA 0.595
SkinSen 0.729
Carcinogencity 0.275
EI 0.947
Respiratory 0.946
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.729489