Chemoinformaics analysis of Germacranolide
Molecular Weight | 264.321 | nRot | 2 |
Heavy Atom Molecular Weight | 244.161 | nRig | 16 |
Exact Molecular Weight | 264.136 | nRing | 2 |
Solubility: LogS | -2.334 | nHRing | 1 |
Solubility: LogP | 0.672 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 2 | BPOL | 22.6681 |
QED | 0.45 |
Synth | 4.5 |
Natural Product Likeliness | 3.004 |
NR-PPAR-gamma | 0.265 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.452 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.638 |
MDCK | 0.0000507 |
BBB | 0.408 |
PPB | 0.703473 |
VDSS | 0.973 |
FU | 0.193848 |
CYP1A2-inh | 0.191 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.198 |
CL | 4.43 |
T12 | 0.822 |
hERG | 0.008 |
Ames | 0.318 |
ROA | 0.841 |
SkinSen | 0.679 |
Carcinogencity | 0.88 |
EI | 0.464 |
Respiratory | 0.967 |
NR-Aromatase | 0.577 |
Antiviral | Yes |
Prediction | 0.856941 |