Chemoinformaics analysis of RHODEXOSIDE
Molecular Weight | 698.803 | nRot | 6 |
Heavy Atom Molecular Weight | 644.371 | nRig | 37 |
Exact Molecular Weight | 698.351 | nRing | 7 |
Solubility: LogS | -2.255 | nHRing | 3 |
Solubility: LogP | -0.463 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 105.685 |
nHD | 8 | BPOL | 63.7212 |
QED | 0.181 |
Synth | 5.801 |
Natural Product Likeliness | 2.486 |
NR-PPAR-gamma | 0.331 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.105 |
HIA | 0.994 |
CACO-2 | -6.231 |
MDCK | 0.000137616 |
BBB | 0.125 |
PPB | 0.862889 |
VDSS | 0.305 |
FU | 0.1481 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.168 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.039 |
CL | 0.822 |
T12 | 0.083 |
hERG | 0.056 |
Ames | 0.091 |
ROA | 0.986 |
SkinSen | 0.012 |
Carcinogencity | 0.058 |
EI | 0.002 |
Respiratory | 0.462 |
NR-Aromatase | 0.829 |
Antiviral | Yes |
Prediction | 0.84969 |