Chemoinformaics analysis of 1-((4-METHOXYPHENYL)METHYL)-2-METHYL-5,6,7-TRIMETHOXYISOQUINOLINIUM IODIDE


Molecular Weight 481.33 nRot 6
Heavy Atom Molecular Weight 457.138 nRig 17
Exact Molecular Weight 481.075 nRing 3
Solubility: LogS -4.582 nHRing 1
Solubility: LogP 3.475 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 60.731
nHD 0 BPOL 32.731
QED 0.637
Synth 2.504
Natural Product Likeliness 0.651
NR-PPAR-gamma 0.217
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.999
HIA 0.05
CACO-2 -4.738
MDCK 0.0000367
BBB 0.921
PPB 0.745161
VDSS 1.331
FU 0.14522
CYP1A2-inh 0.128
CYP1A2-sub 0.951
CYP2c19-inh 0.175
CYP2c19-sub 0.946
CYP2c9-inh 0.037
CYP2c9-sub 0.778
CYP2d6-inh 0.655
CYP2d6-sub 0.902
CYP3a4-inh 0.114
CYP3a4-sub 0.921
CL 9.623
T12 0.548
hERG 0.195
Ames 0.322
ROA 0.135
SkinSen 0.227
Carcinogencity 0.184
EI 0.244
Respiratory 0.473
NR-Aromatase 0.493
Antiviral Yes
Prediction 0.758683