Chemoinformaics analysis of Flemiwallichin E
Molecular Weight | 392.495 | nRot | 8 |
Heavy Atom Molecular Weight | 364.271 | nRig | 18 |
Exact Molecular Weight | 392.199 | nRing | 2 |
Solubility: LogS | -4.792 | nHRing | 0 |
Solubility: LogP | 3.084 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 63.6282 |
nHD | 3 | BPOL | 28.9578 |
QED | 0.723 |
Synth | 2.007 |
Natural Product Likeliness | 1.124 |
NR-PPAR-gamma | 0.679 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.824 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.754 |
MDCK | 0.0000173 |
BBB | 0.264 |
PPB | 0.985563 |
VDSS | 0.449 |
FU | 0.016791 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.699 |
CYP2c19-inh | 0.451 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.651 |
CYP2c9-sub | 0.646 |
CYP2d6-inh | 0.379 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.668 |
CYP3a4-sub | 0.196 |
CL | 6.287 |
T12 | 0.196 |
hERG | 0.042 |
Ames | 0.855 |
ROA | 0.219 |
SkinSen | 0.126 |
Carcinogencity | 0.943 |
EI | 0.975 |
Respiratory | 0.062 |
NR-Aromatase | 0.647 |
Antiviral | No |
Prediction | 0.718613 |