Chemoinformaics analysis of Regaloside B
Molecular Weight | 442.417 | nRot | 9 |
Heavy Atom Molecular Weight | 416.209 | nRig | 15 |
Exact Molecular Weight | 442.148 | nRing | 2 |
Solubility: LogS | -1.356 | nHRing | 1 |
Solubility: LogP | -0.279 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 59.5586 |
nHD | 5 | BPOL | 34.7634 |
QED | 0.227 |
Synth | 3.973 |
Natural Product Likeliness | 1.692 |
NR-PPAR-gamma | 0.544 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.938 |
HIA | 0.947 |
CACO-2 | -5.911 |
MDCK | 0.000220187 |
BBB | 0.481 |
PPB | 0.235109 |
VDSS | 0.288 |
FU | 0.682208 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.382 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.048 |
CL | 1.633 |
T12 | 0.773 |
hERG | 0.142 |
Ames | 0.775 |
ROA | 0.144 |
SkinSen | 0.489 |
Carcinogencity | 0.498 |
EI | 0.011 |
Respiratory | 0.021 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.71261 |