Chemoinformaics analysis of Myricyl Pentadecanoate 


Molecular Weight 677.24 nRot 43
Heavy Atom Molecular Weight 584.504 nRig 1
Exact Molecular Weight 676.71 nRing 0
Solubility: LogS -8.784 nHRing 0
Solubility: LogP 18.552 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 140 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 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 139.769
nHD 0 BPOL 94.899
QED 0.047
Synth 2.112
Natural Product Likeliness 0.081
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -5.719
MDCK 0.000000347
BBB 0
PPB 1.08413
VDSS 6.166
FU 0.00303393
CYP1A2-inh 0.006
CYP1A2-sub 0.076
CYP2c19-inh 0.049
CYP2c19-sub 0.036
CYP2c9-inh 0.002
CYP2c9-sub 0.988
CYP2d6-inh 0.002
CYP2d6-sub 0.002
CYP3a4-inh 0.067
CYP3a4-sub 0.003
CL 4.299
T12 0.001
hERG 0.662
Ames 0.006
ROA 0.003
SkinSen 0.993
Carcinogencity 0.007
EI 0.911
Respiratory 0.205
NR-Aromatase 0.017
Antiviral No
Prediction 0.519717