Chemoinformaics analysis of 5-FERULOYLQUINIC-ACID


Molecular Weight 191.186 nRot 2
Heavy Atom Molecular Weight 182.114 nRig 11
Exact Molecular Weight 191.058 nRing 2
Solubility: LogS -1.812 nHRing 1
Solubility: LogP 1.16 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
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 1 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 2 APOL 26.2071
nHD 3 BPOL 10.4669
QED 0.673
Synth 2.054
Natural Product Likeliness 0.386
NR-PPAR-gamma 0.935
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.012
CACO-2 -4.829
MDCK 0.00000421
BBB 0.093
PPB 0.664801
VDSS 0.357
FU 0.235705
CYP1A2-inh 0.131
CYP1A2-sub 0.106
CYP2c19-inh 0.067
CYP2c19-sub 0.057
CYP2c9-inh 0.052
CYP2c9-sub 0.968
CYP2d6-inh 0.033
CYP2d6-sub 0.498
CYP3a4-inh 0.021
CYP3a4-sub 0.073
CL 11.772
T12 0.934
hERG 0.023
Ames 0.075
ROA 0.857
SkinSen 0.537
Carcinogencity 0.121
EI 0.771
Respiratory 0.282
NR-Aromatase 0.012
Antiviral No
Prediction 0.733591