Chemoinformaics analysis of 1-o-feruloyl-beta-d-glucose


Molecular Weight 226.316 nRot 6
Heavy Atom Molecular Weight 204.14 nRig 16
Exact Molecular Weight 226.157 nRing 1
Solubility: LogS -4.004 nHRing 0
Solubility: LogP 2.437 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 38.7854
nHD 0 BPOL 25.5426
QED 0.643
Synth 2.457
Natural Product Likeliness 0.616
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.148
HIA 0.009
CACO-2 -4.774
MDCK 0.0000295
BBB 0.861
PPB 0.878946
VDSS 0.613
FU 0.0872556
CYP1A2-inh 0.977
CYP1A2-sub 0.948
CYP2c19-inh 0.9
CYP2c19-sub 0.496
CYP2c9-inh 0.477
CYP2c9-sub 0.91
CYP2d6-inh 0.745
CYP2d6-sub 0.909
CYP3a4-inh 0.396
CYP3a4-sub 0.291
CL 4.651
T12 0.32
hERG 0.055
Ames 0.894
ROA 0.133
SkinSen 0.15
Carcinogencity 0.93
EI 0.859
Respiratory 0.908
NR-Aromatase 0.083
Antiviral Yes
Prediction 0.767426