Chemoinformaics analysis of Sarsasapogenone
Molecular Weight | 414.63 | nRot | 0 |
Heavy Atom Molecular Weight | 372.294 | nRig | 31 |
Exact Molecular Weight | 414.313 | nRing | 6 |
Solubility: LogS | -5.027 | nHRing | 2 |
Solubility: LogP | 5.227 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | 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 | 42 | 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 | 75.5013 |
nHD | 0 | BPOL | 46.4747 |
QED | 0.487 |
Synth | 5.211 |
Natural Product Likeliness | 3.055 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.964 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.981 |
MDCK | 0.000041 |
BBB | 0.971 |
PPB | 0.972135 |
VDSS | 1.459 |
FU | 0.0132219 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.535 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.176 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.435 |
CL | 26.012 |
T12 | 0.063 |
hERG | 0.178 |
Ames | 0.047 |
ROA | 0.34 |
SkinSen | 0.464 |
Carcinogencity | 0.041 |
EI | 0.009 |
Respiratory | 0.762 |
NR-Aromatase | 0.489 |
Antiviral | Yes |
Prediction | 0.583474 |