Chemoinformaics analysis of Spirostanols
Molecular Weight | 416.646 | nRot | 0 |
Heavy Atom Molecular Weight | 372.294 | nRig | 30 |
Exact Molecular Weight | 416.329 | nRing | 6 |
Solubility: LogS | -5.312 | nHRing | 2 |
Solubility: LogP | 5.375 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 76.8349 |
nHD | 1 | BPOL | 47.6131 |
QED | 0.543 |
Synth | 5.34 |
Natural Product Likeliness | 3.339 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.801 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.887 |
MDCK | 0.0000674 |
BBB | 0.818 |
PPB | 0.971646 |
VDSS | 1.438 |
FU | 0.0146057 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.458 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.158 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.843 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.359 |
CL | 24.229 |
T12 | 0.02 |
hERG | 0.235 |
Ames | 0.041 |
ROA | 0.43 |
SkinSen | 0.92 |
Carcinogencity | 0.015 |
EI | 0.009 |
Respiratory | 0.879 |
NR-Aromatase | 0.139 |
Antiviral | Yes |
Prediction | 0.611363 |