Chemoinformaics analysis of 8-(1-Methylethylidene)bicyclo[5.1.0]octane
Molecular Weight | 150.265 | nRot | 0 |
Heavy Atom Molecular Weight | 132.121 | nRig | 10 |
Exact Molecular Weight | 150.141 | nRing | 2 |
Solubility: LogS | -4.885 | nHRing | 0 |
Solubility: LogP | 4.456 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 30.3723 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.463 |
Synth | 3.295 |
Natural Product Likeliness | 0.513 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.008 |
HIA | 0.007 |
CACO-2 | -4.414 |
MDCK | 0.0000187 |
BBB | 0.933 |
PPB | 0.970299 |
VDSS | 4.339 |
FU | 0.0337436 |
CYP1A2-inh | 0.893 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.451 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0.456 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.378 |
CL | 10.638 |
T12 | 0.057 |
hERG | 0.013 |
Ames | 0.035 |
ROA | 0.107 |
SkinSen | 0.09 |
Carcinogencity | 0.413 |
EI | 0.954 |
Respiratory | 0.914 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.836875 |