Chemoinformaics analysis of (2,2-Dimethoxyethyl)benzene
Molecular Weight | 166.22 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -1.638 | nHRing | 0 |
Solubility: LogP | 1.794 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.635 |
Synth | 1.86 |
Natural Product Likeliness | 0.054 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.107 |
HIA | 0.002 |
CACO-2 | -4.085 |
MDCK | 0.0000592 |
BBB | 0.842 |
PPB | 0.622647 |
VDSS | 2.335 |
FU | 0.305273 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.319 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.854 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.264 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.594 |
CL | 10.354 |
T12 | 0.601 |
hERG | 0.052 |
Ames | 0.035 |
ROA | 0.014 |
SkinSen | 0.648 |
Carcinogencity | 0.502 |
EI | 0.992 |
Respiratory | 0.013 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.894697 |