Chemoinformaics analysis of METHANONE, (4-METHOXYPHENYL)(5,6,7-TRIMETHOXY-1-ISOQUINOLINYL)-


Molecular Weight 353.374 nRot 6
Heavy Atom Molecular Weight 334.222 nRig 18
Exact Molecular Weight 353.126 nRing 3
Solubility: LogS -4.298 nHRing 1
Solubility: LogP 2.978 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 6 APOL 51.1791
nHD 0 BPOL 28.0129
QED 0.632
Synth 2.151
Natural Product Likeliness 0.094
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.952
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.635
MDCK 0.0000406
BBB 0.266
PPB 0.849569
VDSS 0.786
FU 0.109367
CYP1A2-inh 0.56
CYP1A2-sub 0.964
CYP2c19-inh 0.805
CYP2c19-sub 0.839
CYP2c9-inh 0.655
CYP2c9-sub 0.897
CYP2d6-inh 0.03
CYP2d6-sub 0.894
CYP3a4-inh 0.804
CYP3a4-sub 0.681
CL 7.646
T12 0.296
hERG 0.672
Ames 0.73
ROA 0.276
SkinSen 0.171
Carcinogencity 0.343
EI 0.06
Respiratory 0.861
NR-Aromatase 0.824
Antiviral Yes
Prediction 0.878187