Chemoinformaics analysis of Beta-Ionene
Molecular Weight | 174.287 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 11 |
Exact Molecular Weight | 174.141 | nRing | 2 |
Solubility: LogS | -5.42 | nHRing | 0 |
Solubility: LogP | 4.887 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 33.7123 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.564 |
Synth | 2.114 |
Natural Product Likeliness | 0.382 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.623 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.558 |
MDCK | 0.0000172 |
BBB | 0.915 |
PPB | 0.945724 |
VDSS | 1.381 |
FU | 0.0579707 |
CYP1A2-inh | 0.546 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.805 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.337 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.397 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.355 |
CL | 7.395 |
T12 | 0.209 |
hERG | 0.041 |
Ames | 0.047 |
ROA | 0.109 |
SkinSen | 0.259 |
Carcinogencity | 0.351 |
EI | 0.947 |
Respiratory | 0.106 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.619016 |