Chemoinformaics analysis of Regaloside A
Molecular Weight | 400.38 | nRot | 8 |
Heavy Atom Molecular Weight | 376.188 | nRig | 14 |
Exact Molecular Weight | 400.137 | nRing | 2 |
Solubility: LogS | -0.837 | nHRing | 1 |
Solubility: LogP | -0.583 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 54.083 |
nHD | 6 | BPOL | 30.153 |
QED | 0.215 |
Synth | 3.854 |
Natural Product Likeliness | 1.67 |
NR-PPAR-gamma | 0.604 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.988 |
HIA | 0.863 |
CACO-2 | -5.971 |
MDCK | 0.000224734 |
BBB | 0.527 |
PPB | 0.454071 |
VDSS | 0.295 |
FU | 0.625536 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.439 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.034 |
CL | 1.57 |
T12 | 0.73 |
hERG | 0.06 |
Ames | 0.303 |
ROA | 0.333 |
SkinSen | 0.382 |
Carcinogencity | 0.214 |
EI | 0.01 |
Respiratory | 0.034 |
NR-Aromatase | 0.096 |
Antiviral | Yes |
Prediction | 0.668665 |