Chemoinformaics analysis of b-sitosterol
Molecular Weight | 414.718 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 20 |
Exact Molecular Weight | 414.386 | nRing | 4 |
Solubility: LogS | -6.873 | nHRing | 0 |
Solubility: LogP | 8.025 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.5716 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.436 |
Synth | 4.388 |
Natural Product Likeliness | 2.681 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.972 |
Pgp-sub | 0.092 |
HIA | 0.002 |
CACO-2 | -4.679 |
MDCK | 0.0000107 |
BBB | 0.136 |
PPB | 0.933819 |
VDSS | 1.484 |
FU | 0.0129689 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.526 |
CYP2c19-inh | 0.143 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.208 |
CYP2c9-sub | 0.131 |
CYP2d6-inh | 0.142 |
CYP2d6-sub | 0.344 |
CYP3a4-inh | 0.538 |
CYP3a4-sub | 0.731 |
CL | 7.21 |
T12 | 0.049 |
hERG | 0.875 |
Ames | 0.002 |
ROA | 0.003 |
SkinSen | 0.963 |
Carcinogencity | 0.12 |
EI | 0.869 |
Respiratory | 0.464 |
NR-Aromatase | 0.067 |
Antiviral | No |
Prediction | 0.6863 |