Chemoinformaics analysis of GLYCEROL 1,2-DI-(9Z-OCTADECENOATE) 3-OCTADECANOATE


Molecular Weight 887.469 nRot 51
Heavy Atom Molecular Weight 780.621 nRig 5
Exact Molecular Weight 886.799 nRing 0
Solubility: LogS -8.127 nHRing 0
Solubility: LogP 18.491 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 169 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 63 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 106 No. of Saturated Hetero Cycles 0
No. of Carbon atom 57 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 170.682
nHD 0 BPOL 114.152
QED 0.026
Synth 3.421
Natural Product Likeliness 0.376
NR-PPAR-gamma 0.029
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.032
HIA 0.006
CACO-2 -5.263
MDCK 0.0000007
BBB 0
PPB 1.13383
VDSS 4.688
FU 0.00371235
CYP1A2-inh 0.006
CYP1A2-sub 0.07
CYP2c19-inh 0.047
CYP2c19-sub 0.023
CYP2c9-inh 0.005
CYP2c9-sub 0.99
CYP2d6-inh 0.006
CYP2d6-sub 0.002
CYP3a4-inh 0.112
CYP3a4-sub 0.004
CL 4.536
T12 0.004
hERG 0.184
Ames 0.003
ROA 0.001
SkinSen 0.997
Carcinogencity 0.049
EI 0.855
Respiratory 0.077
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.746164