Chemoinformaics analysis of Beesioside III


Molecular Weight 680.876 nRot 5
Heavy Atom Molecular Weight 620.396 nRig 34
Exact Molecular Weight 680.414 nRing 7
Solubility: LogS -3.655 nHRing 2
Solubility: LogP 2.524 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 108 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 110.62
nHD 6 BPOL 68.0044
QED 0.186
Synth 6.58
Natural Product Likeliness 3.138
NR-PPAR-gamma 0.332
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.782
Pgp-sub 0.51
HIA 0.036
CACO-2 -5.313
MDCK 0.0000409
BBB 0.006
PPB 0.701154
VDSS 0.623
FU 0.162075
CYP1A2-inh 0.001
CYP1A2-sub 0.111
CYP2c19-inh 0.002
CYP2c19-sub 0.598
CYP2c9-inh 0.014
CYP2c9-sub 0.041
CYP2d6-inh 0.014
CYP2d6-sub 0.112
CYP3a4-inh 0.192
CYP3a4-sub 0.091
CL 1.253
T12 0.662
hERG 0.38
Ames 0.113
ROA 0.263
SkinSen 0.801
Carcinogencity 0.004
EI 0.012
Respiratory 0.932
NR-Aromatase 0.681
Antiviral Yes
Prediction 0.873947