Chemoinformaics analysis of 2,7 dimethyl octane
Molecular Weight | 386.582 | nRot | 9 |
Heavy Atom Molecular Weight | 360.374 | nRig | 14 |
Exact Molecular Weight | 386.137 | nRing | 2 |
Solubility: LogS | -4.277 | nHRing | 0 |
Solubility: LogP | 4.275 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 4 | APOL | 61.4806 |
nHD | 0 | BPOL | 32.7394 |
QED | 0.388 |
Synth | 2.791 |
Natural Product Likeliness | 0.022 |
NR-PPAR-gamma | 0.839 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.966 |
Pgp-sub | 0.018 |
HIA | 0.012 |
CACO-2 | -4.6 |
MDCK | 0.0000369 |
BBB | 0.894 |
PPB | 0.955514 |
VDSS | 0.66 |
FU | 0.0477505 |
CYP1A2-inh | 0.395 |
CYP1A2-sub | 0.448 |
CYP2c19-inh | 0.89 |
CYP2c19-sub | 0.526 |
CYP2c9-inh | 0.942 |
CYP2c9-sub | 0.327 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.824 |
CL | 9.484 |
T12 | 0.814 |
hERG | 0.011 |
Ames | 0.063 |
ROA | 0.068 |
SkinSen | 0.92 |
Carcinogencity | 0.773 |
EI | 0.645 |
Respiratory | 0.965 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.669951 |