Chemoinformaics analysis of Thevetioside E
Molecular Weight | 474.726 | nRot | 5 |
Heavy Atom Molecular Weight | 424.326 | nRig | 6 |
Exact Molecular Weight | 474.371 | nRing | 5 |
Solubility: LogS | -1.422 | nHRing | 0 |
Solubility: LogP | 2.051 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.6477 |
nHD | 3 | BPOL | 51.0284 |
QED | 0.548 |
Synth | 1.767 |
Natural Product Likeliness | 0.49 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.004 |
CACO-2 | -4.264 |
MDCK | 0.00003 |
BBB | 0.988 |
PPB | 0.565834 |
VDSS | 0.977 |
FU | 0.455842 |
CYP1A2-inh | 0.552 |
CYP1A2-sub | 0.71 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.328 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.286 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.359 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.161 |
CL | 9.049 |
T12 | 0.643 |
hERG | 0.037 |
Ames | 0.017 |
ROA | 0.037 |
SkinSen | 0.785 |
Carcinogencity | 0.2 |
EI | 0.992 |
Respiratory | 0.202 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.563652 |