Chemoinformaics analysis of RUBESCENSINE
Molecular Weight | 362.422 | nRot | 0 |
Heavy Atom Molecular Weight | 336.214 | nRig | 26 |
Exact Molecular Weight | 362.173 | nRing | 8 |
Solubility: LogS | -3.778 | nHRing | 4 |
Solubility: LogP | 1.195 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 20 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 55.5486 |
nHD | 3 | BPOL | 30.4234 |
QED | 0.55 |
Synth | 7.491 |
Natural Product Likeliness | 4.048 |
NR-PPAR-gamma | 0.792 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.037 |
CACO-2 | -4.988 |
MDCK | 0.0000471 |
BBB | 0.915 |
PPB | 0.640956 |
VDSS | 1.598 |
FU | 0.50874 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.562 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.772 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.329 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.181 |
CL | 4.303 |
T12 | 0.026 |
hERG | 0.016 |
Ames | 0.726 |
ROA | 0.898 |
SkinSen | 0.078 |
Carcinogencity | 0.457 |
EI | 0.008 |
Respiratory | 0.976 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.583277 |