Chemoinformaics analysis of Bulnesene
Molecular Weight | 206.373 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 206.203 | nRing | 2 |
Solubility: LogS | -6.041 | nHRing | 0 |
Solubility: LogP | 5.459 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | 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 | 26 | 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 | 42.3866 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.54 |
Synth | 3.778 |
Natural Product Likeliness | 2.404 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.481 |
MDCK | 0.0000143 |
BBB | 0.748 |
PPB | 0.982914 |
VDSS | 5.21 |
FU | 0.0162596 |
CYP1A2-inh | 0.217 |
CYP1A2-sub | 0.693 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.357 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.386 |
CYP3a4-sub | 0.627 |
CL | 13.167 |
T12 | 0.059 |
hERG | 0.019 |
Ames | 0.014 |
ROA | 0.016 |
SkinSen | 0.097 |
Carcinogencity | 0.098 |
EI | 0.814 |
Respiratory | 0.052 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.910931 |