Chemoinformaics analysis of Ethyl palmitoleate


Molecular Weight 282.468 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -6.492 nHRing 0
Solubility: LogP 6.901 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.335
nHD 0 BPOL 36.713
QED 0.228
Synth 2.042
Natural Product Likeliness 0.644
NR-PPAR-gamma 0.221
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.007
HIA 0.002
CACO-2 -4.595
MDCK 0.0000194
BBB 0.13
PPB 0.972886
VDSS 2.464
FU 0.019755
CYP1A2-inh 0.917
CYP1A2-sub 0.189
CYP2c19-inh 0.575
CYP2c19-sub 0.065
CYP2c9-inh 0.505
CYP2c9-sub 0.933
CYP2d6-inh 0.239
CYP2d6-sub 0.081
CYP3a4-inh 0.519
CYP3a4-sub 0.076
CL 6.067
T12 0.298
hERG 0.18
Ames 0.005
ROA 0.023
SkinSen 0.966
Carcinogencity 0.13
EI 0.969
Respiratory 0.566
NR-Aromatase 0.136
Antiviral Yes
Prediction 0.748932