Chemoinformaics analysis of g-Muurolene
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -5.859 | nHRing | 0 |
Solubility: LogP | 5.337 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.548 |
Synth | 3.953 |
Natural Product Likeliness | 3.085 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.085 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.508 |
MDCK | 0.0000173 |
BBB | 0.075 |
PPB | 0.957723 |
VDSS | 2.162 |
FU | 0.0259416 |
CYP1A2-inh | 0.777 |
CYP1A2-sub | 0.622 |
CYP2c19-inh | 0.359 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.544 |
CYP2c9-sub | 0.503 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.294 |
CYP3a4-sub | 0.56 |
CL | 5.289 |
T12 | 0.311 |
hERG | 0.017 |
Ames | 0.012 |
ROA | 0.033 |
SkinSen | 0.031 |
Carcinogencity | 0.036 |
EI | 0.77 |
Respiratory | 0.033 |
NR-Aromatase | 0.095 |
Antiviral | Yes |
Prediction | 0.907931 |