Chemoinformaics analysis of (6r)-tricyclo[5.2.1.02,6]decan-8-one
Molecular Weight | 150.221 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 13 |
Exact Molecular Weight | 150.104 | nRing | 3 |
Solubility: LogS | -2.52 | nHRing | 0 |
Solubility: LogP | 2.167 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.516 |
Synth | 4.427 |
Natural Product Likeliness | 1.845 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.588 |
MDCK | 0.0000418 |
BBB | 0.967 |
PPB | 0.628908 |
VDSS | 1.158 |
FU | 0.308615 |
CYP1A2-inh | 0.327 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.837 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.749 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.374 |
CL | 17.514 |
T12 | 0.647 |
hERG | 0.02 |
Ames | 0.018 |
ROA | 0.077 |
SkinSen | 0.149 |
Carcinogencity | 0.325 |
EI | 0.908 |
Respiratory | 0.216 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.928547 |