Chemoinformaics analysis of N-trans-Ferulolyltyramine


Molecular Weight 313.353 nRot 6
Heavy Atom Molecular Weight 294.201 nRig 14
Exact Molecular Weight 313.131 nRing 2
Solubility: LogS -3.054 nHRing 0
Solubility: LogP 2.538 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 47.0371
nHD 3 BPOL 22.2349
QED 0.716
Synth 1.987
Natural Product Likeliness 0.324
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.108
HIA 0.009
CACO-2 -4.86
MDCK 0.0000137
BBB 0.111
PPB 0.968329
VDSS 0.567
FU 0.0180034
CYP1A2-inh 0.88
CYP1A2-sub 0.789
CYP2c19-inh 0.736
CYP2c19-sub 0.095
CYP2c9-inh 0.742
CYP2c9-sub 0.947
CYP2d6-inh 0.739
CYP2d6-sub 0.905
CYP3a4-inh 0.584
CYP3a4-sub 0.321
CL 12.482
T12 0.929
hERG 0.255
Ames 0.228
ROA 0.269
SkinSen 0.94
Carcinogencity 0.507
EI 0.113
Respiratory 0.475
NR-Aromatase 0.246
Antiviral Yes
Prediction 0.543169