Chemoinformaics analysis of 1,3-di-Ocaffeoylquinic acid


Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 23
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.026 nHRing 0
Solubility: LogP 1.426 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 4.164
Natural Product Likeliness 1.67
NR-PPAR-gamma 0.966
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.582
HIA 0.916
CACO-2 -6.212
MDCK 0.00000962
BBB 0.078
PPB 0.986005
VDSS 0.275
FU 0.0193048
CYP1A2-inh 0.074
CYP1A2-sub 0.026
CYP2c19-inh 0.063
CYP2c19-sub 0.045
CYP2c9-inh 0.401
CYP2c9-sub 0.653
CYP2d6-inh 0.019
CYP2d6-sub 0.164
CYP3a4-inh 0.095
CYP3a4-sub 0.042
CL 4.548
T12 0.957
hERG 0.018
Ames 0.043
ROA 0.076
SkinSen 0.908
Carcinogencity 0.13
EI 0.024
Respiratory 0.021
NR-Aromatase 0.508
Antiviral Yes
Prediction 0.784056