Chemoinformaics analysis of Spinacetin-3-O-Beta-D-Glucopyranosyl(1,6)-Beta-D-Glucopyranoside


Molecular Weight 670.573 nRot 9
Heavy Atom Molecular Weight 636.301 nRig 30
Exact Molecular Weight 670.174 nRing 5
Solubility: LogS -3.223 nHRing 3
Solubility: LogP -1.245 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 18 No. of Arom Bond 17
nHA 18 APOL 85.537
nHD 10 BPOL 47.129
QED 0.113
Synth 4.86
Natural Product Likeliness 1.784
NR-PPAR-gamma 0.941
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.992
HIA 0.958
CACO-2 -6.382
MDCK 0.0000593
BBB 0.28
PPB 0.707065
VDSS 0.595
FU 0.304019
CYP1A2-inh 0.005
CYP1A2-sub 0.063
CYP2c19-inh 0.004
CYP2c19-sub 0.064
CYP2c9-inh 0
CYP2c9-sub 0.157
CYP2d6-inh 0.001
CYP2d6-sub 0.158
CYP3a4-inh 0.008
CYP3a4-sub 0.003
CL 1.405
T12 0.468
hERG 0.073
Ames 0.752
ROA 0.035
SkinSen 0.019
Carcinogencity 0.041
EI 0.006
Respiratory 0.01
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.680775