Chemoinformaics analysis of Agavoside I
Molecular Weight | 1667.75 | nRot | 24 |
Heavy Atom Molecular Weight | 1544.77 | nRig | 73 |
Exact Molecular Weight | 1666.75 | nRing | 13 |
Solubility: LogS | -2.277 | nHRing | 9 |
Solubility: LogP | -1.71 | No. of Aliphatic Rings | 13 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 237 | No. of Aliphatic Hetero Cycles | 9 |
No. of Heavy Atom | 115 | No. of Aromatic Carbocycles | 0 |
nHetero | 41 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 122 | No. of Saturated Hetero Cycles | 9 |
No. of Carbon atom | 74 | No. of Saturated Rings | 13 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 41 | No. of Arom Bond | 0 |
nHA | 41 | APOL | 237.811 |
nHD | 23 | BPOL | 152.771 |
QED | 0.04 |
Synth | 7.557 |
Natural Product Likeliness | 1.524 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 1 |
CACO-2 | -6.667 |
MDCK | 0.00247291 |
BBB | 0.259 |
PPB | 0.361924 |
VDSS | -1.032 |
FU | 0.181491 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | -1.194 |
T12 | 0.871 |
hERG | 0.497 |
Ames | 0.03 |
ROA | 0.026 |
SkinSen | 0.565 |
Carcinogencity | 0.026 |
EI | 0.003 |
Respiratory | 0.044 |
NR-Aromatase | 0.56 |
Antiviral | Yes |
Prediction | 0.855765 |