Chemoinformaics analysis of Floribundasaponin D
Molecular Weight | 1161.34 | nRot | 11 |
Heavy Atom Molecular Weight | 1068.6 | nRig | 60 |
Exact Molecular Weight | 1160.6 | nRing | 11 |
Solubility: LogS | -2.342 | nHRing | 7 |
Solubility: LogP | 1.019 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 173 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 81 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 57 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 175.783 |
nHD | 12 | BPOL | 113.127 |
QED | 0.11 |
Synth | 7.589 |
Natural Product Likeliness | 1.881 |
NR-PPAR-gamma | 0.028 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.947 |
Pgp-sub | 0.06 |
HIA | 0.997 |
CACO-2 | -6.032 |
MDCK | 0.000449258 |
BBB | 0.046 |
PPB | 0.598329 |
VDSS | -0.311 |
FU | 0.096059 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.016 |
CL | -0.483 |
T12 | 0.008 |
hERG | 0.011 |
Ames | 0.082 |
ROA | 0.981 |
SkinSen | 0 |
Carcinogencity | 0.085 |
EI | 0.001 |
Respiratory | 0.045 |
NR-Aromatase | 0.493 |
Antiviral | Yes |
Prediction | 0.887527 |