Chemoinformaics analysis of Pentylpyrazine
Molecular Weight | 150.225 | nRot | 4 |
Heavy Atom Molecular Weight | 136.113 | nRig | 6 |
Exact Molecular Weight | 150.116 | nRing | 1 |
Solubility: LogS | -0.725 | nHRing | 1 |
Solubility: LogP | 2.26 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 26.5651 |
nHD | 0 | BPOL | 16.3249 |
QED | 0.615 |
Synth | 1.994 |
Natural Product Likeliness | -0.886 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.268 |
MDCK | 0.0000306 |
BBB | 0.829 |
PPB | 0.41763 |
VDSS | 1.355 |
FU | 0.568128 |
CYP1A2-inh | 0.812 |
CYP1A2-sub | 0.64 |
CYP2c19-inh | 0.536 |
CYP2c19-sub | 0.752 |
CYP2c9-inh | 0.225 |
CYP2c9-sub | 0.648 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.299 |
CYP3a4-sub | 0.357 |
CL | 8.348 |
T12 | 0.623 |
hERG | 0.028 |
Ames | 0.009 |
ROA | 0.726 |
SkinSen | 0.948 |
Carcinogencity | 0.105 |
EI | 0.986 |
Respiratory | 0.928 |
NR-Aromatase | 0.914 |
Antiviral | No |
Prediction | 0.919395 |