Chemoinformaics analysis of BETULOSIDE
Molecular Weight | 328.361 | nRot | 6 |
Heavy Atom Molecular Weight | 304.169 | nRig | 12 |
Exact Molecular Weight | 328.152 | nRing | 2 |
Solubility: LogS | -1.309 | nHRing | 1 |
Solubility: LogP | -0.577 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | 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 | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 48.337 |
nHD | 5 | BPOL | 27.549 |
QED | 0.479 |
Synth | 3.681 |
Natural Product Likeliness | 1.712 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.019 |
HIA | 0.89 |
CACO-2 | -5.271 |
MDCK | 0.000403004 |
BBB | 0.519 |
PPB | 0.441756 |
VDSS | 0.791 |
FU | 0.517531 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.648 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.473 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.067 |
CL | 2.618 |
T12 | 0.619 |
hERG | 0.041 |
Ames | 0.427 |
ROA | 0.196 |
SkinSen | 0.049 |
Carcinogencity | 0.229 |
EI | 0.012 |
Respiratory | 0.017 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.786574 |