Chemoinformaics analysis of Bicyclo[3.1.1]hept-3-en-2-one
Molecular Weight | 108.14 | nRot | 0 |
Heavy Atom Molecular Weight | 100.076 | nRig | 9 |
Exact Molecular Weight | 108.058 | nRing | 3 |
Solubility: LogS | -1.475 | nHRing | 0 |
Solubility: LogP | 0.84 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 17.8263 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.455 |
Synth | 3.981 |
Natural Product Likeliness | 1.286 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.499 |
MDCK | 0.0000367 |
BBB | 0.996 |
PPB | 0.553351 |
VDSS | 0.558 |
FU | 0.410956 |
CYP1A2-inh | 0.511 |
CYP1A2-sub | 0.311 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.784 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.368 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.295 |
CL | 5.945 |
T12 | 0.664 |
hERG | 0.017 |
Ames | 0.08 |
ROA | 0.52 |
SkinSen | 0.815 |
Carcinogencity | 0.887 |
EI | 0.988 |
Respiratory | 0.913 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.944413 |