Chemoinformaics analysis of Cyclonona Siloxanes Cyclo Octa Siloxane
Molecular Weight | 2150.5 | nRot | 0 |
Heavy Atom Molecular Weight | 1975.1 | nRig | 58 |
Exact Molecular Weight | 2146.54 | nRing | 1 |
Solubility: LogS | -15.126 | nHRing | 1 |
Solubility: LogP | 21.128 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 290 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 116 | No. of Aromatic Carbocycles | 0 |
nHetero | 58 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 174 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 58 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 29 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 396.51 |
nHD | 0 | BPOL | 672.662 |
QED | 0.204 |
Synth | 6.681 |
Natural Product Likeliness | 0.003 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -8.504 |
MDCK | 0.00538976 |
BBB | 0 |
PPB | 2.31696 |
VDSS | 11.328 |
FU | 420.236 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.999 |
CYP2c9-inh | 0.117 |
CYP2c9-sub | 1 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.993 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.002 |
CL | 0.258 |
T12 | 0 |
hERG | 0.067 |
Ames | 0 |
ROA | 0 |
SkinSen | 0.992 |
Carcinogencity | 0 |
EI | 0.993 |
Respiratory | 0 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.779565 |