Chemoinformaics analysis of phosphatidylethanolamine


Molecular Weight 299.216 nRot 9
Heavy Atom Molecular Weight 281.072 nRig 4
Exact Molecular Weight 299.077 nRing 0
Solubility: LogS 0.125 nHRing 0
Solubility: LogP -1.94 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 38.1783
nHD 2 BPOL 34.8757
QED 0.452
Synth 4.33
Natural Product Likeliness 0.998
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.006
HIA 0.342
CACO-2 -5.778
MDCK 0.000772
BBB 0.38
PPB 0.0962945
VDSS 0.625
FU 0.904121
CYP1A2-inh 0.004
CYP1A2-sub 0.058
CYP2c19-inh 0.018
CYP2c19-sub 0.05
CYP2c9-inh 0.001
CYP2c9-sub 0.086
CYP2d6-inh 0.087
CYP2d6-sub 0.149
CYP3a4-inh 0.014
CYP3a4-sub 0.114
CL 2.055
T12 0.802
hERG 0.024
Ames 0.877
ROA 0.002
SkinSen 0.738
Carcinogencity 0.491
EI 0.104
Respiratory 0.11
NR-Aromatase 0.001
Antiviral No
Prediction 0.733666