Chemoinformaics analysis of Agavoside F
Molecular Weight | 1487.59 | nRot | 17 |
Heavy Atom Molecular Weight | 1376.71 | nRig | 73 |
Exact Molecular Weight | 1486.68 | nRing | 13 |
Solubility: LogS | -0.121 | nHRing | 9 |
Solubility: LogP | -2.83 | No. of Aliphatic Rings | 13 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 213 | No. of Aliphatic Hetero Cycles | 9 |
No. of Heavy Atom | 103 | No. of Aromatic Carbocycles | 0 |
nHetero | 35 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 110 | No. of Saturated Hetero Cycles | 9 |
No. of Carbon atom | 68 | No. of Saturated Rings | 13 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 35 | No. of Arom Bond | 0 |
nHA | 35 | APOL | 214.977 |
nHD | 18 | BPOL | 138.997 |
QED | 0.06 |
Synth | 7.399 |
Natural Product Likeliness | 1.688 |
NR-PPAR-gamma | 0.274 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.353 |
Pgp-sub | 0.144 |
HIA | 1 |
CACO-2 | -6.225 |
MDCK | 0.00303555 |
BBB | 0.118 |
PPB | 0.198085 |
VDSS | -1.047 |
FU | 0.139556 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.001 |
CL | -0.953 |
T12 | 0.009 |
hERG | 0.007 |
Ames | 0.05 |
ROA | 0.975 |
SkinSen | 0 |
Carcinogencity | 0.028 |
EI | 0 |
Respiratory | 0.004 |
NR-Aromatase | 0.59 |
Antiviral | Yes |
Prediction | 0.857734 |