Chemoinformaics analysis of di-o-caffeoyl-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 -1.952 nHRing 0
Solubility: LogP 1.896 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 0.308
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.657
HIA 0.674
CACO-2 -6.358
MDCK 0.00000956
BBB 0.062
PPB 0.982945
VDSS 0.341
FU 0.015457
CYP1A2-inh 0.295
CYP1A2-sub 0.014
CYP2c19-inh 0.108
CYP2c19-sub 0.042
CYP2c9-inh 0.552
CYP2c9-sub 0.224
CYP2d6-inh 0.073
CYP2d6-sub 0.133
CYP3a4-inh 0.102
CYP3a4-sub 0.094
CL 3.241
T12 0.946
hERG 0.052
Ames 0.036
ROA 0.213
SkinSen 0.887
Carcinogencity 0.239
EI 0.118
Respiratory 0.033
NR-Aromatase 0.429
Antiviral Yes
Prediction 0.776262