Chemoinformaics analysis of 4-CAFFEOYLQUINIC-ACID


Molecular Weight 209.632 nRot 2
Heavy Atom Molecular Weight 201.568 nRig 11
Exact Molecular Weight 209.024 nRing 2
Solubility: LogS -2.721 nHRing 1
Solubility: LogP 2.516 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 1 APOL 26.9183
nHD 2 BPOL 9.97366
QED 0.798
Synth 2.124
Natural Product Likeliness -0.386
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.575
MDCK 0.0000268
BBB 0.214
PPB 0.942215
VDSS 0.265
FU 0.0412243
CYP1A2-inh 0.341
CYP1A2-sub 0.298
CYP2c19-inh 0.121
CYP2c19-sub 0.082
CYP2c9-inh 0.164
CYP2c9-sub 0.972
CYP2d6-inh 0.101
CYP2d6-sub 0.435
CYP3a4-inh 0.048
CYP3a4-sub 0.142
CL 5.001
T12 0.919
hERG 0.02
Ames 0.094
ROA 0.455
SkinSen 0.683
Carcinogencity 0.194
EI 0.762
Respiratory 0.401
NR-Aromatase 0.017
Antiviral No
Prediction 0.733591