Chemoinformaics analysis of n-Caffeoyltyramine


Molecular Weight 299.326 nRot 5
Heavy Atom Molecular Weight 282.19 nRig 14
Exact Molecular Weight 299.116 nRing 2
Solubility: LogS -2.86 nHRing 0
Solubility: LogP 2.318 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 44.0335
nHD 4 BPOL 18.4925
QED 0.503
Synth 2.061
Natural Product Likeliness 0.414
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0.04
HIA 0.046
CACO-2 -5.009
MDCK 0.0000122
BBB 0.043
PPB 0.965898
VDSS 0.566
FU 0.0267765
CYP1A2-inh 0.713
CYP1A2-sub 0.093
CYP2c19-inh 0.503
CYP2c19-sub 0.055
CYP2c9-inh 0.727
CYP2c9-sub 0.934
CYP2d6-inh 0.67
CYP2d6-sub 0.882
CYP3a4-inh 0.661
CYP3a4-sub 0.191
CL 16.205
T12 0.926
hERG 0.119
Ames 0.386
ROA 0.56
SkinSen 0.954
Carcinogencity 0.411
EI 0.298
Respiratory 0.187
NR-Aromatase 0.33
Antiviral Yes
Prediction 0.689942