Chemoinformaics analysis of Sagittarioside a
Molecular Weight | 468.631 | nRot | 5 |
Heavy Atom Molecular Weight | 424.279 | nRig | 23 |
Exact Molecular Weight | 468.309 | nRing | 4 |
Solubility: LogS | -3.799 | nHRing | 2 |
Solubility: LogP | 2.661 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 78.3729 |
nHD | 4 | BPOL | 49.3491 |
QED | 0.459 |
Synth | 5.044 |
Natural Product Likeliness | 2.965 |
NR-PPAR-gamma | 0.229 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.975 |
Pgp-sub | 0.027 |
HIA | 0.168 |
CACO-2 | -4.827 |
MDCK | 0.0000225 |
BBB | 0.091 |
PPB | 0.80571 |
VDSS | 0.856 |
FU | 0.141756 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.658 |
CYP3a4-sub | 0.243 |
CL | 1.658 |
T12 | 0.739 |
hERG | 0.057 |
Ames | 0.127 |
ROA | 0.172 |
SkinSen | 0.904 |
Carcinogencity | 0.115 |
EI | 0.208 |
Respiratory | 0.945 |
NR-Aromatase | 0.67 |
Antiviral | Yes |
Prediction | 0.867442 |