Chemoinformaics analysis of 1-Caffeoyl-5-feruloyl quinic acid


Molecular Weight 530.482 nRot 8
Heavy Atom Molecular Weight 504.274 nRig 23
Exact Molecular Weight 530.142 nRing 3
Solubility: LogS -2.279 nHRing 0
Solubility: LogP 1.647 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 70.3806
nHD 6 BPOL 33.8954
QED 0.163
Synth 4.113
Natural Product Likeliness 1.724
NR-PPAR-gamma 0.976
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.634
HIA 0.95
CACO-2 -6.095
MDCK 0.0000116
BBB 0.145
PPB 0.991626
VDSS 0.216
FU 0.0166382
CYP1A2-inh 0.049
CYP1A2-sub 0.063
CYP2c19-inh 0.065
CYP2c19-sub 0.055
CYP2c9-inh 0.354
CYP2c9-sub 0.828
CYP2d6-inh 0.023
CYP2d6-sub 0.192
CYP3a4-inh 0.11
CYP3a4-sub 0.067
CL 4.505
T12 0.958
hERG 0.028
Ames 0.018
ROA 0.07
SkinSen 0.59
Carcinogencity 0.142
EI 0.014
Respiratory 0.029
NR-Aromatase 0.525
Antiviral Yes
Prediction 0.82617