Chemoinformaics analysis of N-P-Coumaroyltyramine


Molecular Weight 283.327 nRot 5
Heavy Atom Molecular Weight 266.191 nRig 14
Exact Molecular Weight 283.121 nRing 2
Solubility: LogS -2.95 nHRing 0
Solubility: LogP 2.588 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 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 3 No. of Arom Bond 12
nHA 3 APOL 43.2315
nHD 3 BPOL 18.4925
QED 0.738
Synth 1.9
Natural Product Likeliness 0.06
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.136
Pgp-sub 0.029
HIA 0.042
CACO-2 -4.802
MDCK 0.0000133
BBB 0.128
PPB 0.957436
VDSS 0.641
FU 0.0311558
CYP1A2-inh 0.888
CYP1A2-sub 0.087
CYP2c19-inh 0.857
CYP2c19-sub 0.063
CYP2c9-inh 0.801
CYP2c9-sub 0.969
CYP2d6-inh 0.745
CYP2d6-sub 0.904
CYP3a4-inh 0.54
CYP3a4-sub 0.257
CL 13.885
T12 0.917
hERG 0.316
Ames 0.218
ROA 0.283
SkinSen 0.942
Carcinogencity 0.44
EI 0.235
Respiratory 0.193
NR-Aromatase 0.185
Antiviral Yes
Prediction 0.660445