Chemoinformaics analysis of 28-HYDROXYGLYCYRRHETIC-ACID


Molecular Weight 486.693 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 28
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -4.076 nHRing 0
Solubility: LogP 3.872 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 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 5 No. of Arom Bond 0
nHA 4 APOL 84.7825
nHD 3 BPOL 47.8835
QED 0.446
Synth 5.045
Natural Product Likeliness 2.621
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.029
Pgp-sub 0.002
HIA 0.018
CACO-2 -5.439
MDCK 0.0000168
BBB 0.767
PPB 0.894075
VDSS 0.737
FU 0.0563545
CYP1A2-inh 0.002
CYP1A2-sub 0.601
CYP2c19-inh 0.008
CYP2c19-sub 0.91
CYP2c9-inh 0.112
CYP2c9-sub 0.273
CYP2d6-inh 0.001
CYP2d6-sub 0.099
CYP3a4-inh 0.208
CYP3a4-sub 0.37
CL 2.332
T12 0.117
hERG 0.001
Ames 0.124
ROA 0.141
SkinSen 0.01
Carcinogencity 0.021
EI 0.194
Respiratory 0.969
NR-Aromatase 0.768
Antiviral Yes
Prediction 0.666758