Chemoinformaics analysis of 2-Eicosanone
Molecular Weight | 296.539 | nRot | 17 |
Heavy Atom Molecular Weight | 256.219 | nRig | 15 |
Exact Molecular Weight | 296.308 | nRing | 0 |
Solubility: LogS | -3.047 | nHRing | 0 |
Solubility: LogP | 3.177 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 60.8737 |
nHD | 0 | BPOL | 40.9963 |
QED | 0.728 |
Synth | 2.256 |
Natural Product Likeliness | 0.409 |
NR-PPAR-gamma | 0.748 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.309 |
HIA | 0.006 |
CACO-2 | -4.859 |
MDCK | 0.0000177 |
BBB | 0.859 |
PPB | 0.922832 |
VDSS | 1.681 |
FU | 0.0416585 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.838 |
CYP2c19-sub | 0.575 |
CYP2c9-inh | 0.575 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.838 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.642 |
CYP3a4-sub | 0.512 |
CL | 5.263 |
T12 | 0.533 |
hERG | 0.058 |
Ames | 0.4 |
ROA | 0.958 |
SkinSen | 0.639 |
Carcinogencity | 0.718 |
EI | 0.848 |
Respiratory | 0.985 |
NR-Aromatase | 0.471 |
Antiviral | No |
Prediction | 0.58312 |