Chemoinformaics analysis of OCTADECYL-FERULATE


Molecular Weight 446.672 nRot 20
Heavy Atom Molecular Weight 400.304 nRig 8
Exact Molecular Weight 446.34 nRing 1
Solubility: LogS -6.826 nHRing 0
Solubility: LogP 9.386 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 80.6405
nHD 1 BPOL 50.4875
QED 0.124
Synth 2.245
Natural Product Likeliness 0.475
NR-PPAR-gamma 0.885
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.858
Pgp-sub 0.367
HIA 0.003
CACO-2 -5.124
MDCK 0.0000157
BBB 0.021
PPB 0.997875
VDSS 5.588
FU 0.00947363
CYP1A2-inh 0.147
CYP1A2-sub 0.186
CYP2c19-inh 0.373
CYP2c19-sub 0.065
CYP2c9-inh 0.098
CYP2c9-sub 0.982
CYP2d6-inh 0.54
CYP2d6-sub 0.504
CYP3a4-inh 0.305
CYP3a4-sub 0.077
CL 5.623
T12 0.218
hERG 0.924
Ames 0.013
ROA 0.028
SkinSen 0.981
Carcinogencity 0.051
EI 0.894
Respiratory 0.825
NR-Aromatase 0.423
Antiviral No
Prediction 0.636312