Chemoinformaics analysis of Sinapaldehyde Glucoside


Molecular Weight 370.354 nRot 7
Heavy Atom Molecular Weight 348.178 nRig 14
Exact Molecular Weight 370.126 nRing 2
Solubility: LogS -1.613 nHRing 1
Solubility: LogP -0.401 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 50.2774
nHD 4 BPOL 29.8826
QED 0.355
Synth 3.776
Natural Product Likeliness 1.86
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.567
HIA 0.861
CACO-2 -5.555
MDCK 0.000133209
BBB 0.783
PPB 0.345356
VDSS 0.534
FU 0.397986
CYP1A2-inh 0.023
CYP1A2-sub 0.116
CYP2c19-inh 0.011
CYP2c19-sub 0.788
CYP2c9-inh 0.001
CYP2c9-sub 0.386
CYP2d6-inh 0.001
CYP2d6-sub 0.445
CYP3a4-inh 0.005
CYP3a4-sub 0.037
CL 2.355
T12 0.696
hERG 0.043
Ames 0.569
ROA 0.788
SkinSen 0.306
Carcinogencity 0.732
EI 0.01
Respiratory 0.943
NR-Aromatase 0.186
Antiviral No
Prediction 0.59501