Chemoinformaics analysis of Octadecamethylcyclononasiloxane
Molecular Weight | 667.395 | nRot | 0 |
Heavy Atom Molecular Weight | 612.963 | nRig | 18 |
Exact Molecular Weight | 666.169 | nRing | 1 |
Solubility: LogS | -8.547 | nHRing | 1 |
Solubility: LogP | 8.035 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 123.055 |
nHD | 0 | BPOL | 208.757 |
QED | 0.27 |
Synth | 4.529 |
Natural Product Likeliness | 0.011 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.984 |
HIA | 0.998 |
CACO-2 | -6.359 |
MDCK | 0.000130727 |
BBB | 0 |
PPB | 1.23362 |
VDSS | 4.461 |
FU | 0.628819 |
CYP1A2-inh | 0.143 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.861 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.877 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.564 |
CYP3a4-sub | 0.042 |
CL | 2.515 |
T12 | 0.075 |
hERG | 0.431 |
Ames | 0.021 |
ROA | 0 |
SkinSen | 0.953 |
Carcinogencity | 0.016 |
EI | 0.996 |
Respiratory | 0.015 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.650269 |