Chemoinformaics analysis of ISOQUINOLINIUM, 5,6,7-TRIMETHOXY-1-((4-METHOXYPHENYL)METHYL)-2-METHYL-
Molecular Weight | 354.426 | nRot | 6 |
Heavy Atom Molecular Weight | 330.234 | nRig | 17 |
Exact Molecular Weight | 354.17 | nRing | 3 |
Solubility: LogS | -4.582 | nHRing | 1 |
Solubility: LogP | 3.475 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 55.381 |
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 | 0.674839 |