Chemoinformaics analysis of DICAFFEOYLQUINIC-ACID


Molecular Weight 162.141 nRot 4
Heavy Atom Molecular Weight 152.061 nRig 2
Exact Molecular Weight 162.053 nRing 0
Solubility: LogS 0.429 nHRing 0
Solubility: LogP -0.66 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 20.6979
nHD 3 BPOL 11.7681
QED 0.527
Synth 2.397
Natural Product Likeliness 1.097
NR-PPAR-gamma 0.257
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.216
CACO-2 -5.995
MDCK 0.0028759
BBB 0.122
PPB 0.176103
VDSS 0.302
FU 0.671339
CYP1A2-inh 0.007
CYP1A2-sub 0.035
CYP2c19-inh 0.021
CYP2c19-sub 0.044
CYP2c9-inh 0.014
CYP2c9-sub 0.9
CYP2d6-inh 0.015
CYP2d6-sub 0.139
CYP3a4-inh 0.012
CYP3a4-sub 0.006
CL 2.799
T12 0.792
hERG 0.004
Ames 0.016
ROA 0.002
SkinSen 0.174
Carcinogencity 0.028
EI 0.981
Respiratory 0.02
NR-Aromatase 0.004
Antiviral No
Prediction 0.93268