Chemoinformaics analysis of Germerine
Molecular Weight | 693.875 | nRot | 6 |
Heavy Atom Molecular Weight | 634.403 | nRig | 34 |
Exact Molecular Weight | 693.409 | nRing | 7 |
Solubility: LogS | -3.721 | nHRing | 3 |
Solubility: LogP | 3.378 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 59 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 111.053 |
nHD | 6 | BPOL | 67.8432 |
QED | 0.221 |
Synth | 7.483 |
Natural Product Likeliness | 3 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.791 |
Pgp-sub | 0.994 |
HIA | 0.039 |
CACO-2 | -5.269 |
MDCK | 0.000126171 |
BBB | 0.121 |
PPB | 0.637946 |
VDSS | 0.664 |
FU | 0.363468 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.678 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.629 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.399 |
CYP3a4-sub | 0.258 |
CL | 4.021 |
T12 | 0.036 |
hERG | 0.552 |
Ames | 0.02 |
ROA | 0.211 |
SkinSen | 0.286 |
Carcinogencity | 0.632 |
EI | 0.008 |
Respiratory | 0.975 |
NR-Aromatase | 0.71 |
Antiviral | Yes |
Prediction | 0.807966 |