Chemoinformaics analysis of 4,5-Di-O-caffeoylquinic acid


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 1
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.668 nHRing 0
Solubility: LogP 3.059 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 11 APOL 67.377
nHD 7 BPOL 30.153
QED 0.586
Synth 1.996
Natural Product Likeliness 0.39
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.163
MDCK 0.0000319
BBB 0.933
PPB 0.564391
VDSS 1.064
FU 0.488682
CYP1A2-inh 0.89
CYP1A2-sub 0.277
CYP2c19-inh 0.367
CYP2c19-sub 0.884
CYP2c9-inh 0.344
CYP2c9-sub 0.601
CYP2d6-inh 0.01
CYP2d6-sub 0.189
CYP3a4-inh 0.025
CYP3a4-sub 0.295
CL 9.382
T12 0.595
hERG 0.022
Ames 0.009
ROA 0.029
SkinSen 0.248
Carcinogencity 0.161
EI 0.981
Respiratory 0.181
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.784746