Chemoinformaics analysis of Limonene dioxide
Molecular Weight | 168.236 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 11 |
Exact Molecular Weight | 168.115 | nRing | 3 |
Solubility: LogS | -1.677 | nHRing | 2 |
Solubility: LogP | 1.886 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 19.5233 |
QED | 0.557 |
Synth | 4.18 |
Natural Product Likeliness | 3.318 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.616 |
MDCK | 0.0000336 |
BBB | 0.357 |
PPB | 0.620396 |
VDSS | 1.913 |
FU | 0.327964 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.842 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.41 |
CL | 18.831 |
T12 | 0.333 |
hERG | 0.024 |
Ames | 0.064 |
ROA | 0.03 |
SkinSen | 0.787 |
Carcinogencity | 0.549 |
EI | 0.839 |
Respiratory | 0.796 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.938253 |