Chemoinformaics analysis of 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine


Molecular Weight 786.129 nRot 40
Heavy Atom Molecular Weight 701.457 nRig 5
Exact Molecular Weight 785.593 nRing 0
Solubility: LogS -2.673 nHRing 0
Solubility: LogP 8.175 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 138 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 0
No. of Carbon atom 44 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 140.637
nHD 0 BPOL 104.805
QED 0.02
Synth 4.277
Natural Product Likeliness 0.731
NR-PPAR-gamma 0.137
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.891
HIA 0.96
CACO-2 -5.265
MDCK 0.0000186
BBB 0
PPB 1.01814
VDSS 0.167
FU 0.0054314
CYP1A2-inh 0.027
CYP1A2-sub 0.459
CYP2c19-inh 0.225
CYP2c19-sub 0.073
CYP2c9-inh 0.102
CYP2c9-sub 0.994
CYP2d6-inh 0.394
CYP2d6-sub 0.865
CYP3a4-inh 0.664
CYP3a4-sub 0.016
CL 3.148
T12 0.896
hERG 0.722
Ames 0.743
ROA 0.036
SkinSen 0.97
Carcinogencity 0.11
EI 0.011
Respiratory 0.662
NR-Aromatase 0.905
Antiviral Yes
Prediction 0.807307