Chemoinformaics analysis of bicyclo[2.2.1]heptan-2-one
Molecular Weight | 110.156 | nRot | 0 |
Heavy Atom Molecular Weight | 100.076 | nRig | 9 |
Exact Molecular Weight | 110.073 | nRing | 2 |
Solubility: LogS | -1.266 | nHRing | 0 |
Solubility: LogP | 0.901 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 18 | 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 | 2 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.1599 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.46 |
Synth | 4.086 |
Natural Product Likeliness | 0.91 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.456 |
MDCK | 0.0000349 |
BBB | 0.995 |
PPB | 0.335415 |
VDSS | 0.844 |
FU | 0.58542 |
CYP1A2-inh | 0.161 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.628 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.236 |
CL | 15.243 |
T12 | 0.8 |
hERG | 0.012 |
Ames | 0.131 |
ROA | 0.057 |
SkinSen | 0.266 |
Carcinogencity | 0.778 |
EI | 0.973 |
Respiratory | 0.251 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.945026 |