Chemoinformaics analysis of (Z)-3-Hexenyl hexadecanoate


Molecular Weight 338.576 nRot 18
Heavy Atom Molecular Weight 296.24 nRig 2
Exact Molecular Weight 338.318 nRing 0
Solubility: LogS -5.068 nHRing 0
Solubility: LogP 7.878 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 66.3493
nHD 0 BPOL 44.7387
QED 0.148
Synth 2.204
Natural Product Likeliness 0.709
NR-PPAR-gamma 0.109
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.909
MDCK 0.0000218
BBB 0.087
PPB 0.9885
VDSS 3.003
FU 0.0109908
CYP1A2-inh 0.235
CYP1A2-sub 0.188
CYP2c19-inh 0.377
CYP2c19-sub 0.061
CYP2c9-inh 0.153
CYP2c9-sub 0.944
CYP2d6-inh 0.469
CYP2d6-sub 0.16
CYP3a4-inh 0.524
CYP3a4-sub 0.067
CL 4.745
T12 0.521
hERG 0.497
Ames 0.023
ROA 0.05
SkinSen 0.963
Carcinogencity 0.084
EI 0.955
Respiratory 0.861
NR-Aromatase 0.212
Antiviral No
Prediction 0.598949