Chemoinformaics analysis of  Lysophosphatidyl-Inositol


Molecular Weight 572.629 nRot 21
Heavy Atom Molecular Weight 523.237 nRig 9
Exact Molecular Weight 572.296 nRing 1
Solubility: LogS -2.862 nHRing 0
Solubility: LogP 2.053 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 11 APOL 87.6769
nHD 7 BPOL 63.9411
QED 0.066
Synth 4.546
Natural Product Likeliness 0.629
NR-PPAR-gamma 0.066
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.334
Pgp-sub 0.223
HIA 0.956
CACO-2 -5.599
MDCK 0.0000399
BBB 0.201
PPB 0.897122
VDSS 0.489
FU 0.0502225
CYP1A2-inh 0.011
CYP1A2-sub 0.034
CYP2c19-inh 0.01
CYP2c19-sub 0.048
CYP2c9-inh 0.005
CYP2c9-sub 0.98
CYP2d6-inh 0.004
CYP2d6-sub 0.053
CYP3a4-inh 0.015
CYP3a4-sub 0.004
CL 0.917
T12 0.434
hERG 0.283
Ames 0.045
ROA 0.002
SkinSen 0.364
Carcinogencity 0.204
EI 0.009
Respiratory 0.232
NR-Aromatase 0.087
Antiviral Yes
Prediction 0.835972