Chemoinformaics analysis of Senecioylplenolin
Molecular Weight | 346.423 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 346.178 | nRing | 3 |
Solubility: LogS | -2.75 | nHRing | 1 |
Solubility: LogP | 2.563 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 54.7466 |
nHD | 0 | BPOL | 32.1594 |
QED | 0.437 |
Synth | 4.79 |
Natural Product Likeliness | 2.86 |
NR-PPAR-gamma | 0.795 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.27 |
Pgp-sub | 0.186 |
HIA | 0.03 |
CACO-2 | -4.638 |
MDCK | 0.0000211 |
BBB | 0.991 |
PPB | 0.645289 |
VDSS | 1.405 |
FU | 0.312714 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.518 |
CYP2c19-inh | 0.65 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.295 |
CYP2c9-sub | 0.234 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.88 |
CYP3a4-sub | 0.613 |
CL | 15.028 |
T12 | 0.464 |
hERG | 0.001 |
Ames | 0.009 |
ROA | 0.726 |
SkinSen | 0.057 |
Carcinogencity | 0.703 |
EI | 0.097 |
Respiratory | 0.946 |
NR-Aromatase | 0.092 |
Antiviral | Yes |
Prediction | 0.65756 |