Chemoinformaics analysis of BETA-SITOSTEROL-STEARATE
Molecular Weight | 681.187 | nRot | 23 |
Heavy Atom Molecular Weight | 596.515 | nRig | 21 |
Exact Molecular Weight | 680.647 | nRing | 4 |
Solubility: LogS | -8.397 | nHRing | 0 |
Solubility: LogP | 14.082 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 133 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 47 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 136.105 |
nHD | 0 | BPOL | 86.8734 |
QED | 0.061 |
Synth | 4.655 |
Natural Product Likeliness | 1.672 |
NR-PPAR-gamma | 0.048 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5 |
MDCK | 0.00000403 |
BBB | 0.095 |
PPB | 1.03119 |
VDSS | 4.562 |
FU | 0.00450005 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.236 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.147 |
CYP3a4-sub | 0.244 |
CL | 6.311 |
T12 | 0.001 |
hERG | 0.288 |
Ames | 0.008 |
ROA | 0.004 |
SkinSen | 0.956 |
Carcinogencity | 0.015 |
EI | 0.008 |
Respiratory | 0.374 |
NR-Aromatase | 0.212 |
Antiviral | Yes |
Prediction | 0.612945 |