Chemoinformaics analysis of Germacrone
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 218.167 | nRing | 1 |
Solubility: LogS | -4.128 | nHRing | 0 |
Solubility: LogP | 4.001 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.436 |
Synth | 3.66 |
Natural Product Likeliness | 1.921 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.915 |
Pgp-sub | 0.013 |
HIA | 0.007 |
CACO-2 | -4.56 |
MDCK | 0.0000157 |
BBB | 0.036 |
PPB | 0.923914 |
VDSS | 3.41 |
FU | 0.0485854 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.901 |
CYP2c19-inh | 0.878 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.769 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.93 |
CYP2d6-sub | 0.337 |
CYP3a4-inh | 0.256 |
CYP3a4-sub | 0.337 |
CL | 6.481 |
T12 | 0.779 |
hERG | 0.015 |
Ames | 0.014 |
ROA | 0.212 |
SkinSen | 0.947 |
Carcinogencity | 0.862 |
EI | 0.769 |
Respiratory | 0.969 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.865636 |