Chemoinformaics analysis of STEROLS
Molecular Weight | 248.41 | nRot | 0 |
Heavy Atom Molecular Weight | 220.186 | nRig | 20 |
Exact Molecular Weight | 248.214 | nRing | 4 |
Solubility: LogS | -5.79 | nHRing | 0 |
Solubility: LogP | 4.514 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 47.8622 |
nHD | 1 | BPOL | 28.0898 |
QED | 0.687 |
Synth | 3.953 |
Natural Product Likeliness | 1.41 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.002 |
HIA | 0.016 |
CACO-2 | -4.748 |
MDCK | 0.000128933 |
BBB | 0.272 |
PPB | 0.961367 |
VDSS | 1.493 |
FU | 0.0151963 |
CYP1A2-inh | 0.375 |
CYP1A2-sub | 0.733 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.796 |
CYP2c9-inh | 0.38 |
CYP2c9-sub | 0.636 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.814 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.627 |
CL | 17.341 |
T12 | 0.085 |
hERG | 0.095 |
Ames | 0.056 |
ROA | 0.007 |
SkinSen | 0.955 |
Carcinogencity | 0.046 |
EI | 0.579 |
Respiratory | 0.531 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.653288 |