Chemoinformaics analysis of Albizoside A
Molecular Weight | 2500.73 | nRot | 44 |
Heavy Atom Molecular Weight | 2313.24 | nRig | 95 |
Exact Molecular Weight | 2499.17 | nRing | 15 |
Solubility: LogS | -1.078 | nHRing | 10 |
Solubility: LogP | -0.309 | No. of Aliphatic Rings | 15 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 360 | No. of Aliphatic Hetero Cycles | 10 |
No. of Heavy Atom | 174 | No. of Aromatic Carbocycles | 0 |
nHetero | 56 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 186 | No. of Saturated Hetero Cycles | 10 |
No. of Carbon atom | 118 | No. of Saturated Rings | 14 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 56 | No. of Arom Bond | 0 |
nHA | 56 | APOL | 365.995 |
nHD | 29 | BPOL | 229.997 |
QED | 0.012 |
Synth | 9.231 |
Natural Product Likeliness | 1.363 |
NR-PPAR-gamma | 0.879 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.907 |
HIA | 1 |
CACO-2 | -6.373 |
MDCK | 0.0165327 |
BBB | 0.224 |
PPB | 0.127988 |
VDSS | -1.914 |
FU | 0.123953 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0 |
CL | -2.823 |
T12 | 0 |
hERG | 0 |
Ames | 0.013 |
ROA | 0.099 |
SkinSen | 0 |
Carcinogencity | 0.005 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.455 |
Antiviral | Yes |
Prediction | 0.837127 |