Chemoinformaics analysis of Arachidyl arachidate


Molecular Weight 593.078 nRot 37
Heavy Atom Molecular Weight 512.438 nRig 2
Exact Molecular Weight 592.616 nRing 0
Solubility: LogS -0.972 nHRing 0
Solubility: LogP 0.898 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 122 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 121.747
nHD 0 BPOL 82.8606
QED 0.512
Synth 2.315
Natural Product Likeliness 0.7
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.35
MDCK 0.0000283
BBB 0.991
PPB 0.601096
VDSS 0.303
FU 0.607331
CYP1A2-inh 0.61
CYP1A2-sub 0.835
CYP2c19-inh 0.156
CYP2c19-sub 0.781
CYP2c9-inh 0.026
CYP2c9-sub 0.735
CYP2d6-inh 0.006
CYP2d6-sub 0.469
CYP3a4-inh 0.007
CYP3a4-sub 0.25
CL 7.221
T12 0.778
hERG 0.036
Ames 0.464
ROA 0.375
SkinSen 0.746
Carcinogencity 0.057
EI 0.992
Respiratory 0.485
NR-Aromatase 0.015
Antiviral No
Prediction 0.547642