Chemoinformaics analysis of Beta-Amyrin-Alpha-L-Rhamnosyl-O-Beta-D-Glucoside
Molecular Weight | 735.012 | nRot | 5 |
Heavy Atom Molecular Weight | 664.452 | nRig | 38 |
Exact Molecular Weight | 734.497 | nRing | 7 |
Solubility: LogS | -4.651 | nHRing | 2 |
Solubility: LogP | 5.938 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 124.836 |
nHD | 6 | BPOL | 77.1685 |
QED | 0.171 |
Synth | 5.65 |
Natural Product Likeliness | 3.003 |
NR-PPAR-gamma | 0.193 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.986 |
Pgp-sub | 0.001 |
HIA | 0.026 |
CACO-2 | -5.265 |
MDCK | 0.0000084 |
BBB | 0.001 |
PPB | 0.936473 |
VDSS | 0.796 |
FU | 0.0425502 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.336 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.833 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.152 |
CL | 0.91 |
T12 | 0.294 |
hERG | 0.098 |
Ames | 0.026 |
ROA | 0.064 |
SkinSen | 0.623 |
Carcinogencity | 0.014 |
EI | 0.018 |
Respiratory | 0.956 |
NR-Aromatase | 0.49 |
Antiviral | Yes |
Prediction | 0.856921 |