Chemoinformaics analysis of 1-Monolinolenoyl-rac-glycerol


Molecular Weight 352.515 nRot 16
Heavy Atom Molecular Weight 316.227 nRig 4
Exact Molecular Weight 352.261 nRing 0
Solubility: LogS -3.351 nHRing 0
Solubility: LogP 2.73 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 25 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 62.2825
nHD 2 BPOL 38.7195
QED 0.244
Synth 3.211
Natural Product Likeliness 1.459
NR-PPAR-gamma 0.919
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.057
CACO-2 -5.285
MDCK 0.000141761
BBB 0.178
PPB 0.971663
VDSS 0.892
FU 0.0165716
CYP1A2-inh 0.242
CYP1A2-sub 0.365
CYP2c19-inh 0.243
CYP2c19-sub 0.103
CYP2c9-inh 0.266
CYP2c9-sub 0.865
CYP2d6-inh 0.169
CYP2d6-sub 0.895
CYP3a4-inh 0.844
CYP3a4-sub 0.18
CL 5.203
T12 0.959
hERG 0.221
Ames 0.85
ROA 0.008
SkinSen 0.95
Carcinogencity 0.678
EI 0.021
Respiratory 0.497
NR-Aromatase 0.526
Antiviral Yes
Prediction 0.800973