Chemoinformaics analysis of (1-HEXADECANOYLOXY-3-HYDROXYPROPAN-2-YL) (E)-OCTADEC-9-ENOATE


Molecular Weight 594.962 nRot 33
Heavy Atom Molecular Weight 524.402 nRig 47
Exact Molecular Weight 594.522 nRing 0
Solubility: LogS -4.149 nHRing 0
Solubility: LogP 3.907 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 112 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 112.476
nHD 1 BPOL 75.4325
QED 0.216
Synth 7.089
Natural Product Likeliness 1.491
NR-PPAR-gamma 0.102
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.994
Pgp-sub 0.985
HIA 0.929
CACO-2 -5.521
MDCK 0.0000153
BBB 0.519
PPB 0.886957
VDSS 4.194
FU 0.111615
CYP1A2-inh 0.002
CYP1A2-sub 0.982
CYP2c19-inh 0.021
CYP2c19-sub 0.931
CYP2c9-inh 0.037
CYP2c9-sub 0.122
CYP2d6-inh 0.778
CYP2d6-sub 0.873
CYP3a4-inh 0.896
CYP3a4-sub 0.931
CL 3.472
T12 0.005
hERG 0.948
Ames 0.032
ROA 0.998
SkinSen 0.005
Carcinogencity 0.284
EI 0.004
Respiratory 0.974
NR-Aromatase 0.497
Antiviral No
Prediction 0.617946