Chemoinformaics analysis of Agnuside
Molecular Weight | 466.439 | nRot | 6 |
Heavy Atom Molecular Weight | 440.231 | nRig | 23 |
Exact Molecular Weight | 466.148 | nRing | 4 |
Solubility: LogS | -1.531 | nHRing | 2 |
Solubility: LogP | -0.424 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | 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 | 22 | 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 | 62.8986 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.219 |
Synth | 4.644 |
Natural Product Likeliness | 2.234 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.441 |
HIA | 0.938 |
CACO-2 | -5.867 |
MDCK | 0.000137698 |
BBB | 0.644 |
PPB | 0.342051 |
VDSS | 0.373 |
FU | 0.497635 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.18 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.082 |
CL | 1.647 |
T12 | 0.542 |
hERG | 0.006 |
Ames | 0.077 |
ROA | 0.366 |
SkinSen | 0.019 |
Carcinogencity | 0.978 |
EI | 0.007 |
Respiratory | 0.166 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.840995 |