Chemoinformaics analysis of Trans-Limonene-Diepoxide
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 9 |
Exact Molecular Weight | 152.12 | nRing | 2 |
Solubility: LogS | -2.835 | nHRing | 1 |
Solubility: LogP | 2.775 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.415 |
Synth | 3.909 |
Natural Product Likeliness | 3.61 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.431 |
MDCK | 0.0000235 |
BBB | 0.976 |
PPB | 0.52905 |
VDSS | 1.679 |
FU | 0.413841 |
CYP1A2-inh | 0.106 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.421 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.337 |
CL | 16.98 |
T12 | 0.298 |
hERG | 0.035 |
Ames | 0.032 |
ROA | 0.026 |
SkinSen | 0.243 |
Carcinogencity | 0.675 |
EI | 0.972 |
Respiratory | 0.932 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.944709 |