Chemoinformaics analysis of RUBIJERVINE
Molecular Weight | 413.646 | nRot | 0 |
Heavy Atom Molecular Weight | 370.302 | nRig | 29 |
Exact Molecular Weight | 413.329 | nRing | 6 |
Solubility: LogS | -4.731 | nHRing | 2 |
Solubility: LogP | 4.318 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 76.4661 |
nHD | 2 | BPOL | 44.8479 |
QED | 0.569 |
Synth | 5.084 |
Natural Product Likeliness | 2.66 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.005 |
HIA | 0.041 |
CACO-2 | -4.754 |
MDCK | 0.0000147 |
BBB | 0.857 |
PPB | 0.885097 |
VDSS | 1.729 |
FU | 0.0515865 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.206 |
CYP2d6-inh | 0.925 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.884 |
CL | 20.921 |
T12 | 0.037 |
hERG | 0.018 |
Ames | 0.013 |
ROA | 0.472 |
SkinSen | 0.022 |
Carcinogencity | 0.09 |
EI | 0.006 |
Respiratory | 0.941 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.526407 |