Chemoinformaics analysis of 18ALPHA-HYDROXYGLYCYRRHETIC-ACID


Molecular Weight 486.693 nRot 1
Heavy Atom Molecular Weight 440.325 nRig 28
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -4.352 nHRing 0
Solubility: LogP 3.998 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 0.453
Synth 5.079
Natural Product Likeliness 3.03
NR-PPAR-gamma 0.796
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.038
Pgp-sub 0
HIA 0.025
CACO-2 -5.388
MDCK 0.0000171
BBB 0.651
PPB 0.940375
VDSS 0.72
FU 0.0525093
CYP1A2-inh 0.001
CYP1A2-sub 0.956
CYP2c19-inh 0.019
CYP2c19-sub 0.882
CYP2c9-inh 0.116
CYP2c9-sub 0.152
CYP2d6-inh 0.003
CYP2d6-sub 0.059
CYP3a4-inh 0.373
CYP3a4-sub 0.475
CL 1.161
T12 0.064
hERG 0.008
Ames 0.065
ROA 0.077
SkinSen 0.018
Carcinogencity 0.039
EI 0.301
Respiratory 0.967
NR-Aromatase 0.876
Antiviral Yes
Prediction 0.625455