Chemoinformaics analysis of Cyclooctanone
Molecular Weight | 126.199 | nRot | 0 |
Heavy Atom Molecular Weight | 112.087 | nRig | 45 |
Exact Molecular Weight | 126.104 | nRing | 1 |
Solubility: LogS | -2.956 | nHRing | 0 |
Solubility: LogP | 2.696 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 23.4971 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.125 |
Synth | 6.24 |
Natural Product Likeliness | 2.548 |
NR-PPAR-gamma | 0.914 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.221 |
Pgp-sub | 0.001 |
HIA | 0.969 |
CACO-2 | -5.722 |
MDCK | 0.0000554 |
BBB | 0.073 |
PPB | 0.884982 |
VDSS | 0.216 |
FU | 0.0893561 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.322 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.351 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.025 |
CL | 0.791 |
T12 | 0.021 |
hERG | 0.001 |
Ames | 0.109 |
ROA | 0.233 |
SkinSen | 0.001 |
Carcinogencity | 0.033 |
EI | 0.002 |
Respiratory | 0.356 |
NR-Aromatase | 0.826 |
Antiviral | No |
Prediction | 0.957439 |