Chemoinformaics analysis of 3,4,5-TRI-O-CAFFEOYLQUINIC-ACID


Molecular Weight 678.599 nRot 10
Heavy Atom Molecular Weight 648.359 nRig 31
Exact Molecular Weight 678.158 nRing 4
Solubility: LogS -3.087 nHRing 0
Solubility: LogP 3.081 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 3
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 15 No. of Arom Bond 18
nHA 14 APOL 88.8138
nHD 8 BPOL 38.7762
QED 0.066
Synth 4.073
Natural Product Likeliness 1.05
NR-PPAR-gamma 0.929
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.295
HIA 0.942
CACO-2 -6.321
MDCK 0.000014
BBB 0.018
PPB 0.989109
VDSS 0.376
FU 0.0123957
CYP1A2-inh 0.198
CYP1A2-sub 0.015
CYP2c19-inh 0.204
CYP2c19-sub 0.04
CYP2c9-inh 0.443
CYP2c9-sub 0.153
CYP2d6-inh 0.128
CYP2d6-sub 0.136
CYP3a4-inh 0.053
CYP3a4-sub 0.128
CL 5.172
T12 0.961
hERG 0.071
Ames 0.037
ROA 0.113
SkinSen 0.965
Carcinogencity 0.204
EI 0.543
Respiratory 0.019
NR-Aromatase 0.658
Antiviral Yes
Prediction 0.853969