Chemoinformaics analysis of Beta-Amyrin-Alpha-L-Rhamnosyl-O-Beta-D-Glucoside


Molecular Weight 735.012 nRot 5
Heavy Atom Molecular Weight 664.452 nRig 38
Exact Molecular Weight 734.497 nRing 7
Solubility: LogS -4.651 nHRing 2
Solubility: LogP 5.938 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 122 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 124.836
nHD 6 BPOL 77.1685
QED 0.171
Synth 5.65
Natural Product Likeliness 3.003
NR-PPAR-gamma 0.193
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.986
Pgp-sub 0.001
HIA 0.026
CACO-2 -5.265
MDCK 0.0000084
BBB 0.001
PPB 0.936473
VDSS 0.796
FU 0.0425502
CYP1A2-inh 0.002
CYP1A2-sub 0.336
CYP2c19-inh 0.008
CYP2c19-sub 0.833
CYP2c9-inh 0.056
CYP2c9-sub 0.04
CYP2d6-inh 0.004
CYP2d6-sub 0.128
CYP3a4-inh 0.167
CYP3a4-sub 0.152
CL 0.91
T12 0.294
hERG 0.098
Ames 0.026
ROA 0.064
SkinSen 0.623
Carcinogencity 0.014
EI 0.018
Respiratory 0.956
NR-Aromatase 0.49
Antiviral Yes
Prediction 0.856921