Chemoinformaics analysis of 1,4-Cineole
Molecular Weight | 154.253 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 154.136 | nRing | 2 |
Solubility: LogS | -2.116 | nHRing | 2 |
Solubility: LogP | 2.689 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
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 | 29.5043 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.564 |
Synth | 4.33 |
Natural Product Likeliness | 2.384 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.355 |
MDCK | 0.000016 |
BBB | 0.886 |
PPB | 0.90086 |
VDSS | 2.34 |
FU | 0.0714412 |
CYP1A2-inh | 0.094 |
CYP1A2-sub | 0.696 |
CYP2c19-inh | 0.419 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.208 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.571 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.217 |
CL | 9.344 |
T12 | 0.371 |
hERG | 0.026 |
Ames | 0.008 |
ROA | 0.058 |
SkinSen | 0.154 |
Carcinogencity | 0.187 |
EI | 0.954 |
Respiratory | 0.752 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.942817 |