Chemoinformaics analysis of Euphorbol hexacosanoate


Molecular Weight 356.442 nRot 4
Heavy Atom Molecular Weight 330.234 nRig 17
Exact Molecular Weight 356.186 nRing 4
Solubility: LogS -3.633 nHRing 2
Solubility: LogP 3.07 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 56.7146
nHD 0 BPOL 35.3074
QED 0.545
Synth 2.944
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.795
HIA 0.038
CACO-2 -5.159
MDCK 0.00000979
BBB 0.006
PPB 0.931252
VDSS 0.731
FU 0.126619
CYP1A2-inh 0.87
CYP1A2-sub 0.878
CYP2c19-inh 0.031
CYP2c19-sub 0.061
CYP2c9-inh 0.099
CYP2c9-sub 0.745
CYP2d6-inh 0.148
CYP2d6-sub 0.518
CYP3a4-inh 0.107
CYP3a4-sub 0.112
CL 11.093
T12 0.929
hERG 0.173
Ames 0.179
ROA 0.068
SkinSen 0.888
Carcinogencity 0.032
EI 0.919
Respiratory 0.399
NR-Aromatase 0.901
Antiviral Yes
Prediction 0.551429