Chemoinformaics analysis of Myristyl palmitate


Molecular Weight 452.808 nRot 27
Heavy Atom Molecular Weight 392.328 nRig 48
Exact Molecular Weight 452.459 nRing 0
Solubility: LogS -4.527 nHRing 0
Solubility: LogP 4.032 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 91.7116
nHD 0 BPOL 62.7964
QED 0.18
Synth 7.152
Natural Product Likeliness 1.533
NR-PPAR-gamma 0.149
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.973
HIA 0.929
CACO-2 -5.368
MDCK 0.0000235
BBB 0.294
PPB 0.868045
VDSS 2.517
FU 0.139409
CYP1A2-inh 0.002
CYP1A2-sub 0.98
CYP2c19-inh 0.029
CYP2c19-sub 0.929
CYP2c9-inh 0.053
CYP2c9-sub 0.181
CYP2d6-inh 0.921
CYP2d6-sub 0.872
CYP3a4-inh 0.918
CYP3a4-sub 0.936
CL 2.321
T12 0.001
hERG 0.929
Ames 0.045
ROA 0.998
SkinSen 0.004
Carcinogencity 0.666
EI 0.004
Respiratory 0.965
NR-Aromatase 0.331
Antiviral No
Prediction 0.664079