Chemoinformaics analysis of Hellebrigenin 3-O-glucosylrhamnoside


Molecular Weight 724.797 nRot 7
Heavy Atom Molecular Weight 672.381 nRig 40
Exact Molecular Weight 724.331 nRing 7
Solubility: LogS -2.966 nHRing 3
Solubility: LogP -0.014 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 103 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 15 No. of Arom Bond 6
nHA 15 APOL 106.823
nHD 8 BPOL 62.5828
QED 0.127
Synth 5.746
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.811
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 1
HIA 0.994
CACO-2 -6.729
MDCK 0.0000885
BBB 0.169
PPB 0.394428
VDSS 0.516
FU 0.258381
CYP1A2-inh 0.002
CYP1A2-sub 0.967
CYP2c19-inh 0.004
CYP2c19-sub 0.096
CYP2c9-inh 0.001
CYP2c9-sub 0.011
CYP2d6-inh 0.001
CYP2d6-sub 0.041
CYP3a4-inh 0.436
CYP3a4-sub 0.086
CL 1.017
T12 0.54
hERG 0.256
Ames 0.065
ROA 0.564
SkinSen 0.416
Carcinogencity 0.889
EI 0.009
Respiratory 0.982
NR-Aromatase 0.931
Antiviral Yes
Prediction 0.872056