Chemoinformaics analysis of  Tricin-7-O-Alpha-L-Rhamnosyl-Hexoside


Molecular Weight 652.558 nRot 8
Heavy Atom Molecular Weight 620.302 nRig 31
Exact Molecular Weight 652.164 nRing 5
Solubility: LogS -3.317 nHRing 3
Solubility: LogP 0.199 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 16 APOL 83.4014
nHD 8 BPOL 45.9906
QED 0.145
Synth 4.811
Natural Product Likeliness 1.819
NR-PPAR-gamma 0.973
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.993
HIA 0.979
CACO-2 -6.568
MDCK 0.000104394
BBB 0.097
PPB 0.690969
VDSS 0.495
FU 0.304724
CYP1A2-inh 0.006
CYP1A2-sub 0.096
CYP2c19-inh 0.012
CYP2c19-sub 0.055
CYP2c9-inh 0.001
CYP2c9-sub 0.218
CYP2d6-inh 0.005
CYP2d6-sub 0.151
CYP3a4-inh 0.007
CYP3a4-sub 0.002
CL 1.014
T12 0.546
hERG 0.009
Ames 0.194
ROA 0.025
SkinSen 0.012
Carcinogencity 0.173
EI 0.005
Respiratory 0.039
NR-Aromatase 0.843
Antiviral Yes
Prediction 0.789335