Chemoinformaics analysis of p-Hydroxyphenethyl trans-ferulate


Molecular Weight 314.337 nRot 6
Heavy Atom Molecular Weight 296.193 nRig 14
Exact Molecular Weight 314.115 nRing 2
Solubility: LogS -3.528 nHRing 0
Solubility: LogP 3.227 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 46.0723
nHD 2 BPOL 22.3977
QED 0.633
Synth 2.043
Natural Product Likeliness 0.699
NR-PPAR-gamma 0.88
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.006
HIA 0.012
CACO-2 -4.796
MDCK 0.0000202
BBB 0.072
PPB 0.983425
VDSS 0.437
FU 0.0143864
CYP1A2-inh 0.974
CYP1A2-sub 0.687
CYP2c19-inh 0.963
CYP2c19-sub 0.107
CYP2c9-inh 0.897
CYP2c9-sub 0.959
CYP2d6-inh 0.891
CYP2d6-sub 0.904
CYP3a4-inh 0.828
CYP3a4-sub 0.485
CL 13.811
T12 0.931
hERG 0.394
Ames 0.272
ROA 0.227
SkinSen 0.958
Carcinogencity 0.518
EI 0.659
Respiratory 0.246
NR-Aromatase 0.723
Antiviral Yes
Prediction 0.543169