Chemoinformaics analysis of 3,5-DICAFFEOYL-QUINIC-ACID


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 23
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.262 nHRing 0
Solubility: LogP 1.599 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 67.377
nHD 7 BPOL 30.153
QED 0.156
Synth 3.829
Natural Product Likeliness 1.349
NR-PPAR-gamma 0.872
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.517
HIA 0.897
CACO-2 -6.177
MDCK 0.0000123
BBB 0.083
PPB 0.975675
VDSS 0.344
FU 0.0205645
CYP1A2-inh 0.116
CYP1A2-sub 0.024
CYP2c19-inh 0.08
CYP2c19-sub 0.047
CYP2c9-inh 0.306
CYP2c9-sub 0.211
CYP2d6-inh 0.08
CYP2d6-sub 0.132
CYP3a4-inh 0.068
CYP3a4-sub 0.108
CL 3.9
T12 0.946
hERG 0.023
Ames 0.03
ROA 0.113
SkinSen 0.919
Carcinogencity 0.176
EI 0.097
Respiratory 0.035
NR-Aromatase 0.343
Antiviral Yes
Prediction 0.776262