Chemoinformaics analysis of Methyl palmitoleate


Molecular Weight 268.441 nRot 13
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 268.24 nRing 0
Solubility: LogS -4.187 nHRing 0
Solubility: LogP 5.68 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 51.3314
nHD 0 BPOL 34.7066
QED 0.253
Synth 2.044
Natural Product Likeliness 0.804
NR-PPAR-gamma 0.136
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.018
CACO-2 -4.771
MDCK 0.0000278
BBB 0.869
PPB 0.973662
VDSS 2.319
FU 0.0189311
CYP1A2-inh 0.753
CYP1A2-sub 0.445
CYP2c19-inh 0.508
CYP2c19-sub 0.189
CYP2c9-inh 0.375
CYP2c9-sub 0.938
CYP2d6-inh 0.33
CYP2d6-sub 0.403
CYP3a4-inh 0.65
CYP3a4-sub 0.105
CL 5.202
T12 0.841
hERG 0.243
Ames 0.022
ROA 0.042
SkinSen 0.956
Carcinogencity 0.123
EI 0.885
Respiratory 0.86
NR-Aromatase 0.047
Antiviral Yes
Prediction 0.642868