Chemoinformaics analysis of Chlorogenic Acid Methyl Ester


Molecular Weight 368.338 nRot 4
Heavy Atom Molecular Weight 348.178 nRig 15
Exact Molecular Weight 368.111 nRing 2
Solubility: LogS -1.165 nHRing 0
Solubility: LogP 0.068 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 48.9439
nHD 5 BPOL 25.2721
QED 0.267
Synth 3.893
Natural Product Likeliness 2.132
NR-PPAR-gamma 0.771
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.473
HIA 0.93
CACO-2 -5.995
MDCK 0.0000348
BBB 0.828
PPB 0.708961
VDSS 0.721
FU 0.254759
CYP1A2-inh 0.029
CYP1A2-sub 0.235
CYP2c19-inh 0.032
CYP2c19-sub 0.078
CYP2c9-inh 0.021
CYP2c9-sub 0.79
CYP2d6-inh 0.007
CYP2d6-sub 0.263
CYP3a4-inh 0.033
CYP3a4-sub 0.108
CL 9.708
T12 0.91
hERG 0.032
Ames 0.043
ROA 0.054
SkinSen 0.134
Carcinogencity 0.053
EI 0.013
Respiratory 0.028
NR-Aromatase 0.738
Antiviral Yes
Prediction 0.67167