Chemoinformaics analysis of Episterol
Molecular Weight | 398.675 | nRot | 5 |
Heavy Atom Molecular Weight | 352.307 | nRig | 21 |
Exact Molecular Weight | 398.355 | nRing | 4 |
Solubility: LogS | -6.916 | nHRing | 0 |
Solubility: LogP | 6.735 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 78.2345 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.474 |
Synth | 4.547 |
Natural Product Likeliness | 3.018 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.091 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.659 |
MDCK | 0.0000113 |
BBB | 0.939 |
PPB | 0.981339 |
VDSS | 1.244 |
FU | 0.0135674 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.585 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.325 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.354 |
CYP3a4-sub | 0.464 |
CL | 14.208 |
T12 | 0.011 |
hERG | 0.005 |
Ames | 0.017 |
ROA | 0.081 |
SkinSen | 0.022 |
Carcinogencity | 0.052 |
EI | 0.015 |
Respiratory | 0.61 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.695432 |