Chemoinformaics analysis of PG-phosphatidylglycerol


Molecular Weight 721.974 nRot 38
Heavy Atom Molecular Weight 647.382 nRig 4
Exact Molecular Weight 721.503 nRing 0
Solubility: LogS -4.008 nHRing 0
Solubility: LogP 9.638 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 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 11 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 38 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 124.453
nHD 2 BPOL 92.4933
QED 0.036
Synth 4.027
Natural Product Likeliness 0.444
NR-PPAR-gamma 0.864
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.037
HIA 0.012
CACO-2 -5.238
MDCK 0.0000101
BBB 0.002
PPB 0.979511
VDSS 0.826
FU 0.0111978
CYP1A2-inh 0.038
CYP1A2-sub 0.116
CYP2c19-inh 0.194
CYP2c19-sub 0.037
CYP2c9-inh 0.079
CYP2c9-sub 0.984
CYP2d6-inh 0.009
CYP2d6-sub 0.014
CYP3a4-inh 0.363
CYP3a4-sub 0.01
CL 2.251
T12 0.221
hERG 0.34
Ames 0.006
ROA 0
SkinSen 0.973
Carcinogencity 0.191
EI 0.05
Respiratory 0.402
NR-Aromatase 0.149
Antiviral Yes
Prediction 0.730219