Chemoinformaics analysis of 1,1-Diethoxyheptane
Molecular Weight | 188.311 | nRot | 9 |
Heavy Atom Molecular Weight | 164.119 | nRig | 29 |
Exact Molecular Weight | 188.178 | nRing | 0 |
Solubility: LogS | -3.606 | nHRing | 0 |
Solubility: LogP | 2.395 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 35.977 |
nHD | 0 | BPOL | 27.549 |
QED | 0.784 |
Synth | 3.87 |
Natural Product Likeliness | 1.494 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.089 |
HIA | 0.002 |
CACO-2 | -4.829 |
MDCK | 0.0000301 |
BBB | 0.959 |
PPB | 0.947864 |
VDSS | 1.734 |
FU | 0.0634694 |
CYP1A2-inh | 0.841 |
CYP1A2-sub | 0.611 |
CYP2c19-inh | 0.909 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.965 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.955 |
CYP3a4-sub | 0.918 |
CL | 16.682 |
T12 | 0.135 |
hERG | 0.027 |
Ames | 0.543 |
ROA | 0.46 |
SkinSen | 0.22 |
Carcinogencity | 0.929 |
EI | 0.012 |
Respiratory | 0.826 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.545092 |