Chemoinformaics analysis of Albizoside C
Molecular Weight | 2320.48 | nRot | 38 |
Heavy Atom Molecular Weight | 2149.12 | nRig | 92 |
Exact Molecular Weight | 2319.06 | nRing | 15 |
Solubility: LogS | -0.449 | nHRing | 10 |
Solubility: LogP | -1.786 | No. of Aliphatic Rings | 15 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 331 | No. of Aliphatic Hetero Cycles | 10 |
No. of Heavy Atom | 161 | No. of Aromatic Carbocycles | 0 |
nHetero | 54 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 170 | No. of Saturated Hetero Cycles | 10 |
No. of Carbon atom | 107 | No. of Saturated Rings | 14 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 54 | No. of Arom Bond | 0 |
nHA | 54 | APOL | 335.353 |
nHD | 29 | BPOL | 211.341 |
QED | 0.012 |
Synth | 9.031 |
Natural Product Likeliness | 1.469 |
NR-PPAR-gamma | 0.896 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.955 |
Pgp-sub | 0.742 |
HIA | 1 |
CACO-2 | -6.353 |
MDCK | 0.0195385 |
BBB | 0.261 |
PPB | 0.105136 |
VDSS | -1.916 |
FU | 0.147733 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0 |
CL | -3.083 |
T12 | 0.001 |
hERG | 0 |
Ames | 0.014 |
ROA | 0.073 |
SkinSen | 0 |
Carcinogencity | 0.005 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.479 |
Antiviral | Yes |
Prediction | 0.854053 |