Chemoinformaics analysis of agavasaponin
Molecular Weight | 917.052 | nRot | 9 |
Heavy Atom Molecular Weight | 844.476 | nRig | 49 |
Exact Molecular Weight | 916.467 | nRing | 9 |
Solubility: LogS | -1.424 | nHRing | 5 |
Solubility: LogP | -0.804 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 138.397 |
nHD | 10 | BPOL | 86.9869 |
QED | 0.117 |
Synth | 6.796 |
Natural Product Likeliness | 2.156 |
NR-PPAR-gamma | 0.134 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.713 |
Pgp-sub | 0.036 |
HIA | 0.995 |
CACO-2 | -6.194 |
MDCK | 0.000331013 |
BBB | 0.114 |
PPB | 0.320047 |
VDSS | -0.032 |
FU | 0.128185 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.028 |
CL | 0.887 |
T12 | 0.057 |
hERG | 0.023 |
Ames | 0.098 |
ROA | 0.98 |
SkinSen | 0.005 |
Carcinogencity | 0.037 |
EI | 0.002 |
Respiratory | 0.039 |
NR-Aromatase | 0.804 |
Antiviral | Yes |
Prediction | 0.838524 |