Chemoinformaics analysis of 3,4-Di-o-cafeoylquinic acid


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 23
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.6 nHRing 0
Solubility: LogP 1.773 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 0.156
Synth 4.141
Natural Product Likeliness 1.642
NR-PPAR-gamma 0.943
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.22
HIA 0.901
CACO-2 -6.273
MDCK 0.00000876
BBB 0.107
PPB 0.98144
VDSS 0.325
FU 0.0199995
CYP1A2-inh 0.154
CYP1A2-sub 0.029
CYP2c19-inh 0.079
CYP2c19-sub 0.044
CYP2c9-inh 0.378
CYP2c9-sub 0.455
CYP2d6-inh 0.051
CYP2d6-sub 0.165
CYP3a4-inh 0.078
CYP3a4-sub 0.053
CL 5.195
T12 0.953
hERG 0.025
Ames 0.029
ROA 0.077
SkinSen 0.94
Carcinogencity 0.127
EI 0.045
Respiratory 0.023
NR-Aromatase 0.77
Antiviral Yes
Prediction 0.784746