Chemoinformaics analysis of Sarsaparilloside
Molecular Weight | 1229.37 | nRot | 18 |
Heavy Atom Molecular Weight | 1132.6 | nRig | 54 |
Exact Molecular Weight | 1228.61 | nRing | 10 |
Solubility: LogS | -2.64 | nHRing | 6 |
Solubility: LogP | -0.444 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 181 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 57 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 28 | APOL | 181.658 |
nHD | 17 | BPOL | 115.404 |
QED | 0.057 |
Synth | 7.275 |
Natural Product Likeliness | 1.766 |
NR-PPAR-gamma | 0.018 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.986 |
HIA | 1 |
CACO-2 | -6.545 |
MDCK | 0.00072404 |
BBB | 0.071 |
PPB | 0.435251 |
VDSS | -0.467 |
FU | 0.162857 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0 |
CL | -0.09 |
T12 | 0.854 |
hERG | 0.848 |
Ames | 0.059 |
ROA | 0.025 |
SkinSen | 0.964 |
Carcinogencity | 0.114 |
EI | 0.007 |
Respiratory | 0.949 |
NR-Aromatase | 0.593 |
Antiviral | Yes |
Prediction | 0.865297 |