Chemoinformaics analysis of 2-Eicosanone
Molecular Weight | 296.539 | nRot | 17 |
Heavy Atom Molecular Weight | 256.219 | nRig | 1 |
Exact Molecular Weight | 296.308 | nRing | 0 |
Solubility: LogS | -6.856 | nHRing | 0 |
Solubility: LogP | 8.033 | 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 | 0.259 |
Synth | 1.705 |
Natural Product Likeliness | 0.344 |
NR-PPAR-gamma | 0.403 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.921 |
MDCK | 0.00000842 |
BBB | 0.059 |
PPB | 0.988894 |
VDSS | 2.48 |
FU | 0.0127277 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.271 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.154 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.191 |
CYP3a4-sub | 0.038 |
CL | 3.988 |
T12 | 0.126 |
hERG | 0.318 |
Ames | 0.005 |
ROA | 0.016 |
SkinSen | 0.951 |
Carcinogencity | 0.035 |
EI | 0.915 |
Respiratory | 0.797 |
NR-Aromatase | 0.057 |
Antiviral | No |
Prediction | 0.58312 |