Chemoinformaics analysis of Hexadeca methyl cyclo octasiloxane
Molecular Weight | 593.24 | nRot | 0 |
Heavy Atom Molecular Weight | 544.856 | nRig | 16 |
Exact Molecular Weight | 592.15 | nRing | 1 |
Solubility: LogS | -8.274 | nHRing | 1 |
Solubility: LogP | 7.362 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 109.382 |
nHD | 0 | BPOL | 185.562 |
QED | 0.329 |
Synth | 4.484 |
Natural Product Likeliness | 0.012 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.952 |
HIA | 0.995 |
CACO-2 | -6.222 |
MDCK | 0.000105232 |
BBB | 0 |
PPB | 1.18052 |
VDSS | 4.091 |
FU | 0.435216 |
CYP1A2-inh | 0.169 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.866 |
CYP2c19-sub | 0.968 |
CYP2c9-inh | 0.882 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.54 |
CYP3a4-sub | 0.049 |
CL | 2.557 |
T12 | 0.1 |
hERG | 0.459 |
Ames | 0.026 |
ROA | 0 |
SkinSen | 0.949 |
Carcinogencity | 0.021 |
EI | 0.996 |
Respiratory | 0.022 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.732915 |