Chemoinformaics analysis of Aloesaponarin II
Molecular Weight | 254.241 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 254.058 | nRing | 3 |
Solubility: LogS | -5.431 | nHRing | 0 |
Solubility: LogP | 3.605 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 34.9259 |
nHD | 2 | BPOL | 11.7681 |
QED | 0.644 |
Synth | 2.282 |
Natural Product Likeliness | 1.363 |
NR-PPAR-gamma | 0.799 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.955 |
MDCK | 0.0000137 |
BBB | 0.131 |
PPB | 0.984955 |
VDSS | 0.52 |
FU | 0.0131001 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.317 |
CYP2c19-inh | 0.236 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.602 |
CYP2c9-sub | 0.631 |
CYP2d6-inh | 0.59 |
CYP2d6-sub | 0.25 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.136 |
CL | 9.126 |
T12 | 0.217 |
hERG | 0.038 |
Ames | 0.882 |
ROA | 0.285 |
SkinSen | 0.509 |
Carcinogencity | 0.897 |
EI | 0.984 |
Respiratory | 0.082 |
NR-Aromatase | 0.439 |
Antiviral | Yes |
Prediction | 0.719498 |