Chemoinformaics analysis of 8,8-DIMETHYL-4-METHYLENE-1-OXASPIRO[2.5]OCT-5-ENE
Molecular Weight | 150.221 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 10 |
Exact Molecular Weight | 150.104 | nRing | 2 |
Solubility: LogS | -3.058 | nHRing | 1 |
Solubility: LogP | 2.747 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.483 |
Synth | 4.938 |
Natural Product Likeliness | 2.524 |
NR-PPAR-gamma | 0.14 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.522 |
MDCK | 0.0000545 |
BBB | 0.732 |
PPB | 0.739667 |
VDSS | 2.054 |
FU | 0.25668 |
CYP1A2-inh | 0.256 |
CYP1A2-sub | 0.769 |
CYP2c19-inh | 0.276 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.727 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.528 |
CL | 6.815 |
T12 | 0.397 |
hERG | 0.01 |
Ames | 0.112 |
ROA | 0.58 |
SkinSen | 0.881 |
Carcinogencity | 0.933 |
EI | 0.876 |
Respiratory | 0.965 |
NR-Aromatase | 0.318 |
Antiviral | No |
Prediction | 0.93499 |