Chemoinformaics analysis of n-nonadecanyl-n-docos-11-enoate


Molecular Weight 605.089 nRot 37
Heavy Atom Molecular Weight 524.449 nRig 2
Exact Molecular Weight 604.616 nRing 0
Solubility: LogS -8.375 nHRing 0
Solubility: LogP 16.099 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 123 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 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 41 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 123.417
nHD 0 BPOL 82.8606
QED 0.04
Synth 2.318
Natural Product Likeliness 0.334
NR-PPAR-gamma 0.022
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -5.415
MDCK 0.00000163
BBB 0
PPB 1.06215
VDSS 5.811
FU 0.00546371
CYP1A2-inh 0.016
CYP1A2-sub 0.091
CYP2c19-inh 0.074
CYP2c19-sub 0.037
CYP2c9-inh 0.009
CYP2c9-sub 0.983
CYP2d6-inh 0.009
CYP2d6-sub 0.006
CYP3a4-inh 0.119
CYP3a4-sub 0.005
CL 4.531
T12 0.004
hERG 0.416
Ames 0.004
ROA 0.003
SkinSen 0.992
Carcinogencity 0.017
EI 0.912
Respiratory 0.142
NR-Aromatase 0.058
Antiviral No
Prediction 0.547642