Chemoinformaics analysis of Se-saponin A
Molecular Weight | 1223.36 | nRot | 14 |
Heavy Atom Molecular Weight | 1128.61 | nRig | 60 |
Exact Molecular Weight | 1222.6 | nRing | 11 |
Solubility: LogS | -0.831 | nHRing | 6 |
Solubility: LogP | -2.517 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 179 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 58 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 181.193 |
nHD | 15 | BPOL | 114.265 |
QED | 0.058 |
Synth | 7.367 |
Natural Product Likeliness | 2.021 |
NR-PPAR-gamma | 0.936 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.95 |
Pgp-sub | 0.027 |
HIA | 1 |
CACO-2 | -6.257 |
MDCK | 0.000411985 |
BBB | 0.206 |
PPB | 0.305261 |
VDSS | -0.375 |
FU | 0.329472 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.001 |
CL | -0.109 |
T12 | 0.026 |
hERG | 0.007 |
Ames | 0.072 |
ROA | 0.338 |
SkinSen | 0.001 |
Carcinogencity | 0.011 |
EI | 0.001 |
Respiratory | 0.045 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.879203 |