Chemoinformaics analysis of MAG-monoacylglycerol


Molecular Weight 378.553 nRot 17
Heavy Atom Molecular Weight 340.249 nRig 5
Exact Molecular Weight 378.277 nRing 0
Solubility: LogS -4.977 nHRing 0
Solubility: LogP 5.694 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 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 23 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 66.9561
nHD 2 BPOL 40.7259
QED 0.212
Synth 3.016
Natural Product Likeliness 1.227
NR-PPAR-gamma 0.916
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.629
MDCK 0.000319058
BBB 0.275
PPB 0.920127
VDSS 0.749
FU 0.0458424
CYP1A2-inh 0.247
CYP1A2-sub 0.09
CYP2c19-inh 0.036
CYP2c19-sub 0.049
CYP2c9-inh 0.194
CYP2c9-sub 0.845
CYP2d6-inh 0.018
CYP2d6-sub 0.057
CYP3a4-inh 0.679
CYP3a4-sub 0.079
CL 10.938
T12 0.835
hERG 0.006
Ames 0.804
ROA 0.001
SkinSen 0.977
Carcinogencity 0.215
EI 0.538
Respiratory 0.426
NR-Aromatase 0.522
Antiviral Yes
Prediction 0.717407