Chemoinformaics analysis of Silicone Oil
Molecular Weight | 302.522 | nRot | 5 |
Heavy Atom Molecular Weight | 280.346 | nRig | 12 |
Exact Molecular Weight | 302.116 | nRing | 2 |
Solubility: LogS | -6.124 | nHRing | 0 |
Solubility: LogP | 4.877 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 54.0534 |
nHD | 0 | BPOL | 56.4226 |
QED | 0.791 |
Synth | 2.646 |
Natural Product Likeliness | -0.073 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.071 |
HIA | 0.005 |
CACO-2 | -4.438 |
MDCK | 0.0000167 |
BBB | 0.007 |
PPB | 1.00624 |
VDSS | 0.616 |
FU | 0.0359778 |
CYP1A2-inh | 0.845 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.632 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.246 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.513 |
CL | 1.662 |
T12 | 0.253 |
hERG | 0.291 |
Ames | 0.015 |
ROA | 0.031 |
SkinSen | 0.223 |
Carcinogencity | 0.1 |
EI | 0.997 |
Respiratory | 0.024 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.70631 |