Chemoinformaics analysis of ferulic acid ester


Molecular Weight 602.9 nRot 8
Heavy Atom Molecular Weight 544.436 nRig 31
Exact Molecular Weight 602.434 nRing 6
Solubility: LogS -7.094 nHRing 0
Solubility: LogP 9.319 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 102 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 108.682
nHD 1 BPOL 62.526
QED 0.183
Synth 5.54
Natural Product Likeliness 2.682
NR-PPAR-gamma 0.931
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.977
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.019
MDCK 0.0000194
BBB 0.017
PPB 0.97951
VDSS 2.605
FU 0.0256928
CYP1A2-inh 0.044
CYP1A2-sub 0.264
CYP2c19-inh 0.238
CYP2c19-sub 0.906
CYP2c9-inh 0.165
CYP2c9-sub 0.901
CYP2d6-inh 0.56
CYP2d6-sub 0.786
CYP3a4-inh 0.75
CYP3a4-sub 0.715
CL 9.067
T12 0.028
hERG 0.952
Ames 0.003
ROA 0.112
SkinSen 0.968
Carcinogencity 0.046
EI 0.044
Respiratory 0.897
NR-Aromatase 0.572
Antiviral Yes
Prediction 0.794958