Chemoinformaics analysis of 2,5-Dimethyl-3-pentylpyrazine


Molecular Weight 178.279 nRot 4
Heavy Atom Molecular Weight 160.135 nRig 12
Exact Molecular Weight 178.147 nRing 1
Solubility: LogS -2.201 nHRing 1
Solubility: LogP 1.456 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 0.828
Synth 2.179
Natural Product Likeliness 0.193
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.683
MDCK 0.0000327
BBB 0.988
PPB 0.602401
VDSS 1.265
FU 0.272441
CYP1A2-inh 0.695
CYP1A2-sub 0.979
CYP2c19-inh 0.357
CYP2c19-sub 0.906
CYP2c9-inh 0.048
CYP2c9-sub 0.844
CYP2d6-inh 0.007
CYP2d6-sub 0.857
CYP3a4-inh 0.093
CYP3a4-sub 0.599
CL 6.178
T12 0.524
hERG 0.039
Ames 0.514
ROA 0.744
SkinSen 0.197
Carcinogencity 0.125
EI 0.268
Respiratory 0.657
NR-Aromatase 0.489
Antiviral No
Prediction 0.707891