Chemoinformaics analysis of Ferulic Acid Hexoside


Molecular Weight 356.327 nRot 5
Heavy Atom Molecular Weight 336.167 nRig 14
Exact Molecular Weight 356.111 nRing 2
Solubility: LogS -1.233 nHRing 1
Solubility: LogP -0.396 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 47.2739
nHD 5 BPOL 26.1401
QED 0.323
Synth 3.612
Natural Product Likeliness 1.971
NR-PPAR-gamma 0.272
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.727
HIA 0.917
CACO-2 -6.017
MDCK 0.000185196
BBB 0.743
PPB 0.680969
VDSS 0.414
FU 0.348452
CYP1A2-inh 0.039
CYP1A2-sub 0.061
CYP2c19-inh 0.016
CYP2c19-sub 0.308
CYP2c9-inh 0.002
CYP2c9-sub 0.736
CYP2d6-inh 0.004
CYP2d6-sub 0.3
CYP3a4-inh 0.01
CYP3a4-sub 0.038
CL 3.816
T12 0.821
hERG 0.031
Ames 0.331
ROA 0.243
SkinSen 0.12
Carcinogencity 0.213
EI 0.01
Respiratory 0.042
NR-Aromatase 0.138
Antiviral Yes
Prediction 0.688671