Chemoinformaics analysis of RUBUSOSIDE
Molecular Weight | 642.739 | nRot | 6 |
Heavy Atom Molecular Weight | 592.339 | nRig | 33 |
Exact Molecular Weight | 642.325 | nRing | 6 |
Solubility: LogS | -1.745 | nHRing | 2 |
Solubility: LogP | -0.537 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 97.2057 |
nHD | 8 | BPOL | 57.9724 |
QED | 0.102 |
Synth | 6.66 |
Natural Product Likeliness | 2.064 |
NR-PPAR-gamma | 0.155 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.103 |
HIA | 0.93 |
CACO-2 | -6.186 |
MDCK | 0.000143761 |
BBB | 0.238 |
PPB | 0.363623 |
VDSS | 0.421 |
FU | 0.369501 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.587 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.011 |
CL | 1.051 |
T12 | 0.111 |
hERG | 0.004 |
Ames | 0.252 |
ROA | 0.166 |
SkinSen | 0.003 |
Carcinogencity | 0.043 |
EI | 0.003 |
Respiratory | 0.042 |
NR-Aromatase | 0.823 |
Antiviral | Yes |
Prediction | 0.754012 |