Chemoinformaics analysis of SODIUM-FERULATE


Molecular Weight 216.168 nRot 3
Heavy Atom Molecular Weight 207.096 nRig 8
Exact Molecular Weight 216.04 nRing 1
Solubility: LogS 0.125 nHRing 0
Solubility: LogP -0.03 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 50.0191
nHD 1 BPOL 12.5009
QED 0.694
Synth 2.552
Natural Product Likeliness 0.614
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.599
MDCK 0.0000227
BBB 0.518
PPB 0.907253
VDSS 0.249
FU 0.0645434
CYP1A2-inh 0.064
CYP1A2-sub 0.439
CYP2c19-inh 0.031
CYP2c19-sub 0.073
CYP2c9-inh 0.189
CYP2c9-sub 0.724
CYP2d6-inh 0.007
CYP2d6-sub 0.186
CYP3a4-inh 0.011
CYP3a4-sub 0.122
CL 5.754
T12 0.931
hERG 0.03
Ames 0.503
ROA 0.862
SkinSen 0.928
Carcinogencity 0.798
EI 0.974
Respiratory 0.763
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.572751