Chemoinformaics analysis of Beta-Aescin
Molecular Weight | 1131.27 | nRot | 14 |
Heavy Atom Molecular Weight | 1044.58 | nRig | 48 |
Exact Molecular Weight | 1130.55 | nRing | 8 |
Solubility: LogS | -2.196 | nHRing | 3 |
Solubility: LogP | -0.279 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 79 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 55 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 168.442 |
nHD | 13 | BPOL | 102.768 |
QED | 0.042 |
Synth | 6.988 |
Natural Product Likeliness | 2.488 |
NR-PPAR-gamma | 0.932 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.801 |
Pgp-sub | 0.515 |
HIA | 0.999 |
CACO-2 | -6.36 |
MDCK | 0.00054685 |
BBB | 0.105 |
PPB | 0.538513 |
VDSS | 0.062 |
FU | 0.137747 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.006 |
CL | 0.455 |
T12 | 0.064 |
hERG | 0.002 |
Ames | 0.04 |
ROA | 0.33 |
SkinSen | 0 |
Carcinogencity | 0.014 |
EI | 0.001 |
Respiratory | 0.028 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.781821 |