Chemoinformaics analysis of Hexadecyl docosanoate


Molecular Weight 565.024 nRot 35
Heavy Atom Molecular Weight 488.416 nRig 47
Exact Molecular Weight 564.585 nRing 0
Solubility: LogS -4.786 nHRing 0
Solubility: LogP 4.604 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 116 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 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 115.74
nHD 0 BPOL 78.8477
QED 0.188
Synth 6.79
Natural Product Likeliness 1.467
NR-PPAR-gamma 0.072
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.998
Pgp-sub 0.464
HIA 0.491
CACO-2 -5.264
MDCK 0.0000238
BBB 0.519
PPB 0.932264
VDSS 1.867
FU 0.0561585
CYP1A2-inh 0.004
CYP1A2-sub 0.965
CYP2c19-inh 0.179
CYP2c19-sub 0.959
CYP2c9-inh 0.247
CYP2c9-sub 0.455
CYP2d6-inh 0.97
CYP2d6-sub 0.896
CYP3a4-inh 0.967
CYP3a4-sub 0.939
CL 3.174
T12 0.001
hERG 0.747
Ames 0.015
ROA 0.998
SkinSen 0.008
Carcinogencity 0.931
EI 0.006
Respiratory 0.978
NR-Aromatase 0.342
Antiviral No
Prediction 0.527443