Chemoinformaics analysis of Methyl 2-ethylhexadecanoate


Molecular Weight 298.511 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.882 nHRing 0
Solubility: LogP 7.85 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 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 19 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 58.6721
nHD 0 BPOL 40.7259
QED 0.263
Synth 2.429
Natural Product Likeliness 0.264
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0
HIA 0.002
CACO-2 -4.766
MDCK 0.0000134
BBB 0.216
PPB 0.971723
VDSS 1.724
FU 0.0150546
CYP1A2-inh 0.391
CYP1A2-sub 0.373
CYP2c19-inh 0.432
CYP2c19-sub 0.271
CYP2c9-inh 0.221
CYP2c9-sub 0.925
CYP2d6-inh 0.252
CYP2d6-sub 0.078
CYP3a4-inh 0.476
CYP3a4-sub 0.109
CL 4.799
T12 0.093
hERG 0.306
Ames 0.007
ROA 0.024
SkinSen 0.952
Carcinogencity 0.051
EI 0.954
Respiratory 0.932
NR-Aromatase 0.072
Antiviral Yes
Prediction 0.619194