Chemoinformaics analysis of 3,4-Dicaffeoylquinic acid


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 1
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.194 nHRing 0
Solubility: LogP 2.969 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 2.484
Natural Product Likeliness 0.46
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.255
MDCK 0.0000297
BBB 0.98
PPB 0.498812
VDSS 1.114
FU 0.569328
CYP1A2-inh 0.789
CYP1A2-sub 0.235
CYP2c19-inh 0.191
CYP2c19-sub 0.875
CYP2c9-inh 0.196
CYP2c9-sub 0.273
CYP2d6-inh 0.009
CYP2d6-sub 0.137
CYP3a4-inh 0.03
CYP3a4-sub 0.34
CL 10.631
T12 0.729
hERG 0.016
Ames 0.017
ROA 0.067
SkinSen 0.465
Carcinogencity 0.109
EI 0.983
Respiratory 0.468
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.784746