Chemoinformaics analysis of 2-BUTAN-2-YLCYCLOPENTAN-1-ONE
Molecular Weight | 140.226 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 1 |
Exact Molecular Weight | 140.12 | nRing | 1 |
Solubility: LogS | -4.7 | nHRing | 0 |
Solubility: LogP | 4.724 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 26.5007 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.419 |
Synth | 1.615 |
Natural Product Likeliness | 0.344 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.596 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.547 |
MDCK | 0.0000222 |
BBB | 0.971 |
PPB | 0.939917 |
VDSS | 0.645 |
FU | 0.0527223 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.576 |
CYP2c19-inh | 0.702 |
CYP2c19-sub | 0.477 |
CYP2c9-inh | 0.502 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.12 |
CL | 7.156 |
T12 | 0.64 |
hERG | 0.093 |
Ames | 0.007 |
ROA | 0.038 |
SkinSen | 0.934 |
Carcinogencity | 0.157 |
EI | 0.977 |
Respiratory | 0.789 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.938259 |