Chemoinformaics analysis of Cyclopentanone
Molecular Weight | 84.118 | nRot | 0 |
Heavy Atom Molecular Weight | 76.054 | nRig | 6 |
Exact Molecular Weight | 84.0575 | nRing | 1 |
Solubility: LogS | 0.178 | nHRing | 0 |
Solubility: LogP | 0.403 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.4863 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.43 |
Synth | 2.113 |
Natural Product Likeliness | 0.712 |
NR-PPAR-gamma | 0.788 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -4.378 |
MDCK | 0.0000274 |
BBB | 0.993 |
PPB | 0.318653 |
VDSS | 0.723 |
FU | 0.742935 |
CYP1A2-inh | 0.187 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.368 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.683 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.824 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.176 |
CL | 7.549 |
T12 | 0.889 |
hERG | 0.014 |
Ames | 0.444 |
ROA | 0.071 |
SkinSen | 0.188 |
Carcinogencity | 0.133 |
EI | 0.987 |
Respiratory | 0.206 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.954861 |