Chemoinformaics analysis of 5-O-cafeoylquinic acid (5-CQA)


Molecular Weight 354.311 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 15
Exact Molecular Weight 354.095 nRing 2
Solubility: LogS -1.198 nHRing 0
Solubility: LogP -0.162 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 45.9403
nHD 6 BPOL 21.5297
QED 0.234
Synth 3.871
Natural Product Likeliness 2.246
NR-PPAR-gamma 0.647
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.558
HIA 0.873
CACO-2 -6.127
MDCK 0.0000988
BBB 0.59
PPB 0.671863
VDSS 0.351
FU 0.340679
CYP1A2-inh 0.036
CYP1A2-sub 0.042
CYP2c19-inh 0.023
CYP2c19-sub 0.053
CYP2c9-inh 0.016
CYP2c9-sub 0.511
CYP2d6-inh 0.003
CYP2d6-sub 0.156
CYP3a4-inh 0.03
CYP3a4-sub 0.022
CL 3.251
T12 0.928
hERG 0.014
Ames 0.026
ROA 0.028
SkinSen 0.156
Carcinogencity 0.059
EI 0.02
Respiratory 0.031
NR-Aromatase 0.108
Antiviral Yes
Prediction 0.760491