Chemoinformaics analysis of 2,5-Dimethyl-3-(3-methylbutyl)pyrazine
Molecular Weight | 178.279 | nRot | 3 |
Heavy Atom Molecular Weight | 160.135 | nRig | 6 |
Exact Molecular Weight | 178.147 | nRing | 1 |
Solubility: LogS | -1.978 | nHRing | 1 |
Solubility: LogP | 2.803 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 32.5723 |
nHD | 0 | BPOL | 20.3377 |
QED | 0.711 |
Synth | 2.478 |
Natural Product Likeliness | -0.317 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.534 |
MDCK | 0.0000304 |
BBB | 0.989 |
PPB | 0.594113 |
VDSS | 1.432 |
FU | 0.285224 |
CYP1A2-inh | 0.405 |
CYP1A2-sub | 0.901 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.56 |
CYP2d6-inh | 0.081 |
CYP2d6-sub | 0.788 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.37 |
CL | 6.931 |
T12 | 0.401 |
hERG | 0.032 |
Ames | 0.01 |
ROA | 0.466 |
SkinSen | 0.385 |
Carcinogencity | 0.363 |
EI | 0.862 |
Respiratory | 0.921 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.758557 |