Chemoinformaics analysis of Cyclohexasiloxane
Molecular Weight | 1334.79 | nRot | 24 |
Heavy Atom Molecular Weight | 1225.93 | nRig | 12 |
Exact Molecular Weight | 1332.34 | nRing | 1 |
Solubility: LogS | -10.569 | nHRing | 1 |
Solubility: LogP | 13.657 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 180 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 36 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 108 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 246.11 |
nHD | 0 | BPOL | 417.514 |
QED | 0.084 |
Synth | 5.495 |
Natural Product Likeliness | 0.006 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.998 |
HIA | 1 |
CACO-2 | -8.122 |
MDCK | 0.00703851 |
BBB | 0 |
PPB | 1.39881 |
VDSS | 7.908 |
FU | 406.02 |
CYP1A2-inh | 0.328 |
CYP1A2-sub | 0.982 |
CYP2c19-inh | 0.54 |
CYP2c19-sub | 0.986 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.277 |
CYP3a4-sub | 0.009 |
CL | 3.931 |
T12 | 0.023 |
hERG | 0.341 |
Ames | 0.001 |
ROA | 0 |
SkinSen | 0.999 |
Carcinogencity | 0.028 |
EI | 0.997 |
Respiratory | 0.016 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.656237 |