Chemoinformaics analysis of Schottenol glucoside


Molecular Weight 576.859 nRot 9
Heavy Atom Molecular Weight 516.379 nRig 26
Exact Molecular Weight 576.439 nRing 5
Solubility: LogS -4.712 nHRing 1
Solubility: LogP 5.788 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 101 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 103.27
nHD 4 BPOL 63.6644
QED 0.257
Synth 5.111
Natural Product Likeliness 2.724
NR-PPAR-gamma 0.012
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.218
Pgp-sub 0.003
HIA 0.051
CACO-2 -4.813
MDCK 0.0000408
BBB 0.096
PPB 0.986768
VDSS 1.454
FU 0.0111249
CYP1A2-inh 0.003
CYP1A2-sub 0.24
CYP2c19-inh 0.009
CYP2c19-sub 0.835
CYP2c9-inh 0.044
CYP2c9-sub 0.216
CYP2d6-inh 0
CYP2d6-sub 0.357
CYP3a4-inh 0.138
CYP3a4-sub 0.366
CL 6.868
T12 0.015
hERG 0.014
Ames 0.046
ROA 0.056
SkinSen 0.018
Carcinogencity 0.02
EI 0.006
Respiratory 0.818
NR-Aromatase 0.065
Antiviral No
Prediction 0.603637