Chemoinformaics analysis of spinacetin 3-glucoside


Molecular Weight 508.432 nRot 6
Heavy Atom Molecular Weight 484.24 nRig 24
Exact Molecular Weight 508.122 nRing 4
Solubility: LogS -3.914 nHRing 2
Solubility: LogP -0.066 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 64.839
nHD 7 BPOL 33.625
QED 0.23
Synth 4.066
Natural Product Likeliness 2.03
NR-PPAR-gamma 0.942
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.052
Pgp-sub 0.961
HIA 0.789
CACO-2 -6.176
MDCK 0.0000201
BBB 0.073
PPB 0.788294
VDSS 0.963
FU 0.229266
CYP1A2-inh 0.032
CYP1A2-sub 0.295
CYP2c19-inh 0.01
CYP2c19-sub 0.067
CYP2c9-inh 0.007
CYP2c9-sub 0.31
CYP2d6-inh 0.021
CYP2d6-sub 0.194
CYP3a4-inh 0.061
CYP3a4-sub 0.02
CL 4.46
T12 0.826
hERG 0.023
Ames 0.754
ROA 0.063
SkinSen 0.055
Carcinogencity 0.034
EI 0.016
Respiratory 0.026
NR-Aromatase 0.835
Antiviral Yes
Prediction 0.86401