Chemoinformaics analysis of 2beta-Methylcyclopentanone
Molecular Weight | 98.145 | nRot | 0 |
Heavy Atom Molecular Weight | 88.065 | nRig | 6 |
Exact Molecular Weight | 98.0732 | nRing | 1 |
Solubility: LogS | -0.196 | nHRing | 0 |
Solubility: LogP | 0.703 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 17.4899 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.447 |
Synth | 2.816 |
Natural Product Likeliness | 1.395 |
NR-PPAR-gamma | 0.083 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.307 |
MDCK | 0.0000272 |
BBB | 0.989 |
PPB | 0.553077 |
VDSS | 0.791 |
FU | 0.519181 |
CYP1A2-inh | 0.22 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.712 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.58 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.85 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.265 |
CL | 12.749 |
T12 | 0.876 |
hERG | 0.011 |
Ames | 0.077 |
ROA | 0.128 |
SkinSen | 0.179 |
Carcinogencity | 0.474 |
EI | 0.967 |
Respiratory | 0.091 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.950276 |