Chemoinformaics analysis of 3,5-dimethyl-1-dimethylphenylsilyloxybenzene
Molecular Weight | 256.421 | nRot | 3 |
Heavy Atom Molecular Weight | 236.261 | nRig | 12 |
Exact Molecular Weight | 256.128 | nRing | 2 |
Solubility: LogS | -6.357 | nHRing | 0 |
Solubility: LogP | 5.36 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 1 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 46.3879 |
nHD | 0 | BPOL | 37.2401 |
QED | 0.759 |
Synth | 2.317 |
Natural Product Likeliness | -0.302 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.054 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.52 |
MDCK | 0.0000121 |
BBB | 0.033 |
PPB | 0.993587 |
VDSS | 1.519 |
FU | 0.0119845 |
CYP1A2-inh | 0.926 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.799 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.601 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.476 |
CYP3a4-sub | 0.625 |
CL | 3.908 |
T12 | 0.349 |
hERG | 0.104 |
Ames | 0.027 |
ROA | 0.006 |
SkinSen | 0.539 |
Carcinogencity | 0.289 |
EI | 0.994 |
Respiratory | 0.031 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.637545 |