Chemoinformaics analysis of Tyrosine Cation Radical


Molecular Weight 181.191 nRot 3
Heavy Atom Molecular Weight 170.103 nRig 7
Exact Molecular Weight 181.073 nRing 1
Solubility: LogS -2.17 nHRing 0
Solubility: LogP -2.02 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 25.8707
nHD 2 BPOL 11.3333
QED 0.721
Synth 3.057
Natural Product Likeliness 0.549
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.362
HIA 0.012
CACO-2 -5.704
MDCK 0.00087614
BBB 0.155
PPB 0.334906
VDSS 0.331
FU 0.723468
CYP1A2-inh 0.042
CYP1A2-sub 0.05
CYP2c19-inh 0.081
CYP2c19-sub 0.063
CYP2c9-inh 0.023
CYP2c9-sub 0.541
CYP2d6-inh 0.054
CYP2d6-sub 0.393
CYP3a4-inh 0.027
CYP3a4-sub 0.082
CL 13.989
T12 0.718
hERG 0.116
Ames 0.026
ROA 0.727
SkinSen 0.271
Carcinogencity 0.258
EI 0.071
Respiratory 0.226
NR-Aromatase 0.006
Antiviral No
Prediction 0.888058