Chemoinformaics analysis of 1,4-DICAFFEOYLQUINIC-ACID


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 23
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.592 nHRing 0
Solubility: LogP 1.622 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 3.878
Natural Product Likeliness 1.483
NR-PPAR-gamma 0.939
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.46
HIA 0.944
CACO-2 -6.25
MDCK 0.00000872
BBB 0.112
PPB 0.978344
VDSS 0.372
FU 0.031704
CYP1A2-inh 0.3
CYP1A2-sub 0.025
CYP2c19-inh 0.031
CYP2c19-sub 0.043
CYP2c9-inh 0.196
CYP2c9-sub 0.108
CYP2d6-inh 0.039
CYP2d6-sub 0.123
CYP3a4-inh 0.22
CYP3a4-sub 0.072
CL 3.567
T12 0.961
hERG 0.024
Ames 0.062
ROA 0.065
SkinSen 0.949
Carcinogencity 0.122
EI 0.071
Respiratory 0.032
NR-Aromatase 0.256
Antiviral Yes
Prediction 0.784674