Chemoinformaics analysis of Lysophosphatidylcholine


Molecular Weight 299.26 nRot 9
Heavy Atom Molecular Weight 277.084 nRig 2
Exact Molecular Weight 299.113 nRing 0
Solubility: LogS -0.155 nHRing 0
Solubility: LogP -2.736 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 41.7134
nHD 1 BPOL 40.0026
QED 0.335
Synth 4.16
Natural Product Likeliness 1.211
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.012
HIA 0.263
CACO-2 -5.939
MDCK 0.00031593
BBB 0.201
PPB 0.101879
VDSS 0.432
FU 0.962404
CYP1A2-inh 0.003
CYP1A2-sub 0.254
CYP2c19-inh 0.012
CYP2c19-sub 0.044
CYP2c9-inh 0.002
CYP2c9-sub 0.305
CYP2d6-inh 0.005
CYP2d6-sub 0.623
CYP3a4-inh 0.008
CYP3a4-sub 0.07
CL 1.703
T12 0.953
hERG 0.028
Ames 0.155
ROA 0.086
SkinSen 0.347
Carcinogencity 0.741
EI 0.038
Respiratory 0.132
NR-Aromatase 0.003
Antiviral No
Prediction 0.731649