Chemoinformaics analysis of 3,4-di-O-caffeoylquinic acid


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 23
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -1.935 nHRing 0
Solubility: LogP 1.694 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 4.141
Natural Product Likeliness 1.642
NR-PPAR-gamma 0.335
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.934
HIA 0.602
CACO-2 -6.386
MDCK 0.0000104
BBB 0.093
PPB 0.983037
VDSS 0.429
FU 0.0232929
CYP1A2-inh 0.343
CYP1A2-sub 0.018
CYP2c19-inh 0.096
CYP2c19-sub 0.04
CYP2c9-inh 0.509
CYP2c9-sub 0.486
CYP2d6-inh 0.062
CYP2d6-sub 0.159
CYP3a4-inh 0.142
CYP3a4-sub 0.042
CL 4.014
T12 0.929
hERG 0.09
Ames 0.066
ROA 0.129
SkinSen 0.923
Carcinogencity 0.148
EI 0.081
Respiratory 0.053
NR-Aromatase 0.848
Antiviral Yes
Prediction 0.784746