Chemoinformaics analysis of PE phosphatidylethanolamine


Molecular Weight 715.994 nRot 37
Heavy Atom Molecular Weight 641.402 nRig 6
Exact Molecular Weight 715.515 nRing 0
Solubility: LogS -4.756 nHRing 0
Solubility: LogP 9.925 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 123 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 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 125.619
nHD 1 BPOL 91.3533
QED 0.029
Synth 4.069
Natural Product Likeliness 0.657
NR-PPAR-gamma 0.786
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.047
HIA 0.031
CACO-2 -5.074
MDCK 0.0000495
BBB 0.006
PPB 1.00272
VDSS 0.742
FU 0.0141516
CYP1A2-inh 0.062
CYP1A2-sub 0.104
CYP2c19-inh 0.313
CYP2c19-sub 0.042
CYP2c9-inh 0.141
CYP2c9-sub 0.975
CYP2d6-inh 0.055
CYP2d6-sub 0.029
CYP3a4-inh 0.729
CYP3a4-sub 0.015
CL 2.168
T12 0.078
hERG 0.65
Ames 0.1
ROA 0.001
SkinSen 0.988
Carcinogencity 0.403
EI 0.06
Respiratory 0.388
NR-Aromatase 0.186
Antiviral Yes
Prediction 0.591057