Chemoinformaics analysis of 3-sec-Butyl-2-methoxy-5-methylpyrazine
Molecular Weight | 180.251 | nRot | 3 |
Heavy Atom Molecular Weight | 164.123 | nRig | 1 |
Exact Molecular Weight | 180.126 | nRing | 1 |
Solubility: LogS | -4.2 | nHRing | 1 |
Solubility: LogP | 4.191 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 30.3707 |
nHD | 0 | BPOL | 20.0673 |
QED | 0.493 |
Synth | 1.685 |
Natural Product Likeliness | 0.556 |
NR-PPAR-gamma | 0.089 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.118 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.563 |
MDCK | 0.0000149 |
BBB | 0.978 |
PPB | 0.953662 |
VDSS | 1.066 |
FU | 0.0351441 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.561 |
CYP2c19-inh | 0.529 |
CYP2c19-sub | 0.362 |
CYP2c9-inh | 0.321 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.094 |
CL | 5.363 |
T12 | 0.528 |
hERG | 0.114 |
Ames | 0.005 |
ROA | 0.034 |
SkinSen | 0.846 |
Carcinogencity | 0.068 |
EI | 0.957 |
Respiratory | 0.493 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.879646 |