Chemoinformaics analysis of Sapogenins
Molecular Weight | 400.647 | nRot | 0 |
Heavy Atom Molecular Weight | 356.295 | nRig | 30 |
Exact Molecular Weight | 400.334 | nRing | 6 |
Solubility: LogS | -6.801 | nHRing | 2 |
Solubility: LogP | 6.864 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 76.0329 |
nHD | 0 | BPOL | 47.6131 |
QED | 0.444 |
Synth | 5.095 |
Natural Product Likeliness | 2.976 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.73 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.96 |
MDCK | 0.000029 |
BBB | 0.892 |
PPB | 0.987791 |
VDSS | 1.58 |
FU | 0.0112275 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.515 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.249 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.736 |
CYP3a4-inh | 0.156 |
CYP3a4-sub | 0.415 |
CL | 23.528 |
T12 | 0.016 |
hERG | 0.247 |
Ames | 0.075 |
ROA | 0.275 |
SkinSen | 0.951 |
Carcinogencity | 0.026 |
EI | 0.02 |
Respiratory | 0.779 |
NR-Aromatase | 0.395 |
Antiviral | No |
Prediction | 0.520283 |