Chemoinformaics analysis of GLYCYRRHETIC-ACID


Molecular Weight 470.694 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 28
Exact Molecular Weight 470.34 nRing 5
Solubility: LogS -4.509 nHRing 0
Solubility: LogP 4.849 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 3 APOL 83.9805
nHD 2 BPOL 47.8835
QED 0.426
Synth 4.968
Natural Product Likeliness 2.729
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.043
Pgp-sub 0.001
HIA 0.022
CACO-2 -5.415
MDCK 0.0000161
BBB 0.733
PPB 0.930858
VDSS 0.835
FU 0.0445973
CYP1A2-inh 0.002
CYP1A2-sub 0.586
CYP2c19-inh 0.013
CYP2c19-sub 0.938
CYP2c9-inh 0.138
CYP2c9-sub 0.389
CYP2d6-inh 0.002
CYP2d6-sub 0.113
CYP3a4-inh 0.199
CYP3a4-sub 0.482
CL 2.525
T12 0.065
hERG 0.001
Ames 0.126
ROA 0.171
SkinSen 0.019
Carcinogencity 0.016
EI 0.545
Respiratory 0.971
NR-Aromatase 0.747
Antiviral No
Prediction 0.741164