Chemoinformaics analysis of 2,6,10,14,18,22-Tetracosahexaene


Molecular Weight 326.568 nRot 15
Heavy Atom Molecular Weight 288.264 nRig 6
Exact Molecular Weight 326.297 nRing 0
Solubility: LogS -6.926 nHRing 0
Solubility: LogP 8.543 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 65.4181
nHD 0 BPOL 38.1219
QED 0.21
Synth 2.849
Natural Product Likeliness 0.62
NR-PPAR-gamma 0.506
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.92
HIA 0.005
CACO-2 -4.533
MDCK 0.00000702
BBB 0.133
PPB 0.942508
VDSS 3.284
FU 0.020886
CYP1A2-inh 0.977
CYP1A2-sub 0.126
CYP2c19-inh 0.413
CYP2c19-sub 0.055
CYP2c9-inh 0.838
CYP2c9-sub 0.947
CYP2d6-inh 0.177
CYP2d6-sub 0.72
CYP3a4-inh 0.635
CYP3a4-sub 0.051
CL 11.378
T12 0.049
hERG 0.002
Ames 0.029
ROA 0
SkinSen 0.991
Carcinogencity 0.263
EI 0.99
Respiratory 0.007
NR-Aromatase 0.83
Antiviral No
Prediction 0.628656