Chemoinformaics analysis of 1-caffeoylquinic-acid


Molecular Weight 273.423 nRot 2
Heavy Atom Molecular Weight 254.271 nRig 0
Exact Molecular Weight 273.086 nRing 3
Solubility: LogS -6.297 nHRing 3
Solubility: LogP 6.33 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 3
No. of Carbon atom 12 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 5 APOL 41.2131
nHD 0 BPOL 25.8349
QED 0.46
Synth 2.198
Natural Product Likeliness 0.856
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.395
MDCK 0.0000116
BBB 0.445
PPB 0.976809
VDSS 3.045
FU 0.0222089
CYP1A2-inh 0.903
CYP1A2-sub 0.334
CYP2c19-inh 0.551
CYP2c19-sub 0.571
CYP2c9-inh 0.394
CYP2c9-sub 0.892
CYP2d6-inh 0.124
CYP2d6-sub 0.077
CYP3a4-inh 0.15
CYP3a4-sub 0.103
CL 6.092
T12 0.14
hERG 0.071
Ames 0.005
ROA 0.034
SkinSen 0.913
Carcinogencity 0.049
EI 0.965
Respiratory 0.46
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.77832