Chemoinformaics analysis of 4-o-caffeoylquinic-acid


Molecular Weight 232.323 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 3
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -5.545 nHRing 0
Solubility: LogP 6.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 39.9899
nHD 1 BPOL 20.9321
QED 0.236
Synth 2.522
Natural Product Likeliness 1.455
NR-PPAR-gamma 0.786
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.006
CACO-2 -4.607
MDCK 0.0000134
BBB 0.969
PPB 0.94497
VDSS 3.01
FU 0.0307098
CYP1A2-inh 0.812
CYP1A2-sub 0.179
CYP2c19-inh 0.482
CYP2c19-sub 0.063
CYP2c9-inh 0.42
CYP2c9-sub 0.935
CYP2d6-inh 0.31
CYP2d6-sub 0.258
CYP3a4-inh 0.537
CYP3a4-sub 0.049
CL 6.226
T12 0.219
hERG 0.064
Ames 0.361
ROA 0.006
SkinSen 0.986
Carcinogencity 0.331
EI 0.976
Respiratory 0.94
NR-Aromatase 0.624
Antiviral Yes
Prediction 0.733312