Chemoinformaics analysis of glycyrrhetic acid methyl ester


Molecular Weight 484.721 nRot 1
Heavy Atom Molecular Weight 436.337 nRig 28
Exact Molecular Weight 484.355 nRing 5
Solubility: LogS -3.848 nHRing 0
Solubility: LogP 5.274 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 86.9841
nHD 1 BPOL 51.6259
QED 0.334
Synth 4.991
Natural Product Likeliness 2.638
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.514
Pgp-sub 0.002
HIA 0.013
CACO-2 -5.34
MDCK 0.0000173
BBB 0.811
PPB 0.812334
VDSS 0.925
FU 0.0905552
CYP1A2-inh 0.013
CYP1A2-sub 0.765
CYP2c19-inh 0.056
CYP2c19-sub 0.927
CYP2c9-inh 0.204
CYP2c9-sub 0.044
CYP2d6-inh 0.011
CYP2d6-sub 0.028
CYP3a4-inh 0.903
CYP3a4-sub 0.888
CL 15.588
T12 0.028
hERG 0.008
Ames 0.048
ROA 0.335
SkinSen 0.03
Carcinogencity 0.115
EI 0.035
Respiratory 0.98
NR-Aromatase 0.81
Antiviral Yes
Prediction 0.576406