Chemoinformaics analysis of 1-cafeoylquinic acids


Molecular Weight 354.311 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 15
Exact Molecular Weight 354.095 nRing 2
Solubility: LogS -1.002 nHRing 0
Solubility: LogP -0.153 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 3.635
Natural Product Likeliness 1.902
NR-PPAR-gamma 0.745
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.757
HIA 0.908
CACO-2 -6.117
MDCK 0.000309756
BBB 0.647
PPB 0.559512
VDSS 0.401
FU 0.482186
CYP1A2-inh 0.069
CYP1A2-sub 0.039
CYP2c19-inh 0.016
CYP2c19-sub 0.049
CYP2c9-inh 0.008
CYP2c9-sub 0.124
CYP2d6-inh 0.009
CYP2d6-sub 0.125
CYP3a4-inh 0.064
CYP3a4-sub 0.025
CL 2.087
T12 0.927
hERG 0.009
Ames 0.044
ROA 0.024
SkinSen 0.241
Carcinogencity 0.05
EI 0.036
Respiratory 0.042
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.73675