Chemoinformaics analysis of Agavoside A
Molecular Weight | 592.77 | nRot | 3 |
Heavy Atom Molecular Weight | 540.354 | nRig | 37 |
Exact Molecular Weight | 592.361 | nRing | 7 |
Solubility: LogS | -4.086 | nHRing | 3 |
Solubility: LogP | 3.47 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 97.0012 |
nHD | 4 | BPOL | 59.9788 |
QED | 0.365 |
Synth | 5.847 |
Natural Product Likeliness | 3.077 |
NR-PPAR-gamma | 0.061 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.995 |
HIA | 0.346 |
CACO-2 | -5.254 |
MDCK | 0.0000521 |
BBB | 0.092 |
PPB | 0.59804 |
VDSS | 0.551 |
FU | 0.105579 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.821 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.759 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.162 |
CL | 9.155 |
T12 | 0.671 |
hERG | 0.962 |
Ames | 0.282 |
ROA | 0.396 |
SkinSen | 0.951 |
Carcinogencity | 0.505 |
EI | 0.024 |
Respiratory | 0.982 |
NR-Aromatase | 0.271 |
Antiviral | Yes |
Prediction | 0.614273 |