Chemoinformaics analysis of 9,10-DIMETHOXY-5,6-DIHYDROISOQUINOLINO[2,1-B]ISOQUINOLIN-7-IUM-2,3-DIOL
Molecular Weight | 324.356 | nRot | 2 |
Heavy Atom Molecular Weight | 306.212 | nRig | 21 |
Exact Molecular Weight | 324.123 | nRing | 4 |
Solubility: LogS | -4.256 | nHRing | 2 |
Solubility: LogP | 3.159 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 48.0403 |
nHD | 2 | BPOL | 23.2397 |
QED | 0.562 |
Synth | 2.816 |
Natural Product Likeliness | 1.534 |
NR-PPAR-gamma | 0.17 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.999 |
HIA | 0.019 |
CACO-2 | -5.227 |
MDCK | 0.0000139 |
BBB | 0.27 |
PPB | 0.916054 |
VDSS | 0.894 |
FU | 0.0764749 |
CYP1A2-inh | 0.647 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.43 |
CYP2d6-inh | 0.29 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.183 |
CL | 11.727 |
T12 | 0.682 |
hERG | 0.17 |
Ames | 0.447 |
ROA | 0.161 |
SkinSen | 0.946 |
Carcinogencity | 0.131 |
EI | 0.398 |
Respiratory | 0.864 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.837279 |