Chemoinformaics analysis of Shanzhiside Methyl Ester


Molecular Weight 406.384 nRot 4
Heavy Atom Molecular Weight 380.176 nRig 17
Exact Molecular Weight 406.148 nRing 3
Solubility: LogS -0.309 nHRing 2
Solubility: LogP -1.6 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 54.5486
nHD 6 BPOL 33.8954
QED 0.262
Synth 4.855
Natural Product Likeliness 2.679
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.52
HIA 0.968
CACO-2 -5.927
MDCK 0.000237548
BBB 0.576
PPB 0.199217
VDSS 0.275
FU 0.557133
CYP1A2-inh 0.003
CYP1A2-sub 0.095
CYP2c19-inh 0.007
CYP2c19-sub 0.468
CYP2c9-inh 0.001
CYP2c9-sub 0.075
CYP2d6-inh 0.002
CYP2d6-sub 0.093
CYP3a4-inh 0.009
CYP3a4-sub 0.043
CL 1.551
T12 0.545
hERG 0.02
Ames 0.083
ROA 0.762
SkinSen 0.015
Carcinogencity 0.908
EI 0.007
Respiratory 0.214
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.676058