Chemoinformaics analysis of 2-Palmitoylglycerol


Molecular Weight 330.509 nRot 17
Heavy Atom Molecular Weight 292.205 nRig 1
Exact Molecular Weight 330.277 nRing 0
Solubility: LogS -4.422 nHRing 0
Solubility: LogP 5.275 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 60.2761
nHD 2 BPOL 40.7259
QED 0.307
Synth 2.159
Natural Product Likeliness 0.73
NR-PPAR-gamma 0.659
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.371
HIA 0.003
CACO-2 -4.752
MDCK 0.0000365
BBB 0.058
PPB 0.95951
VDSS 0.803
FU 0.0233164
CYP1A2-inh 0.234
CYP1A2-sub 0.164
CYP2c19-inh 0.138
CYP2c19-sub 0.051
CYP2c9-inh 0.295
CYP2c9-sub 0.438
CYP2d6-inh 0.007
CYP2d6-sub 0.03
CYP3a4-inh 0.274
CYP3a4-sub 0.082
CL 6.212
T12 0.768
hERG 0.097
Ames 0.008
ROA 0.016
SkinSen 0.923
Carcinogencity 0.072
EI 0.71
Respiratory 0.153
NR-Aromatase 0.2
Antiviral Yes
Prediction 0.587991