Chemoinformaics analysis of Phosphatidylcholine


Molecular Weight 677.945 nRot 34
Heavy Atom Molecular Weight 605.369 nRig 3
Exact Molecular Weight 677.5 nRing 0
Solubility: LogS -3.401 nHRing 0
Solubility: LogP 7.406 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 118 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 119.275
nHD 0 BPOL 92.7669
QED 0.029
Synth 3.891
Natural Product Likeliness 0.493
NR-PPAR-gamma 0.436
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.033
Pgp-sub 0.998
HIA 0.908
CACO-2 -5.274
MDCK 0.0000156
BBB 0.001
PPB 0.97718
VDSS 0.243
FU 0.0248841
CYP1A2-inh 0.031
CYP1A2-sub 0.675
CYP2c19-inh 0.386
CYP2c19-sub 0.115
CYP2c9-inh 0.172
CYP2c9-sub 0.985
CYP2d6-inh 0.072
CYP2d6-sub 0.409
CYP3a4-inh 0.715
CYP3a4-sub 0.016
CL 3.165
T12 0.762
hERG 0.877
Ames 0.116
ROA 0.052
SkinSen 0.95
Carcinogencity 0.128
EI 0.014
Respiratory 0.512
NR-Aromatase 0.668
Antiviral No
Prediction 0.586859