Chemoinformaics analysis of Albizoside B
Molecular Weight | 2662.87 | nRot | 47 |
Heavy Atom Molecular Weight | 2465.3 | nRig | 101 |
Exact Molecular Weight | 2661.22 | nRing | 16 |
Solubility: LogS | -0.68 | nHRing | 11 |
Solubility: LogP | -1.176 | No. of Aliphatic Rings | 16 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 381 | No. of Aliphatic Hetero Cycles | 11 |
No. of Heavy Atom | 185 | No. of Aromatic Carbocycles | 0 |
nHetero | 61 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 196 | No. of Saturated Hetero Cycles | 11 |
No. of Carbon atom | 124 | No. of Saturated Rings | 15 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 61 | No. of Arom Bond | 0 |
nHA | 61 | APOL | 386.693 |
nHD | 32 | BPOL | 243.501 |
QED | 0.012 |
Synth | 9.357 |
Natural Product Likeliness | 1.294 |
NR-PPAR-gamma | 0.853 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.919 |
HIA | 1 |
CACO-2 | -6.371 |
MDCK | 0.03875 |
BBB | 0.299 |
PPB | 0.036973 |
VDSS | -2.143 |
FU | 0.127827 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.004 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0 |
CL | -3.524 |
T12 | 0 |
hERG | 0 |
Ames | 0.01 |
ROA | 0.061 |
SkinSen | 0 |
Carcinogencity | 0.004 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.394 |
Antiviral | Yes |
Prediction | 0.838127 |