Chemoinformaics analysis of 24-hydroxy-11-deoxyglycyrrhetic acid


Molecular Weight 458.683 nRot 1
Heavy Atom Molecular Weight 412.315 nRig 27
Exact Molecular Weight 458.34 nRing 5
Solubility: LogS -3.432 nHRing 0
Solubility: LogP 4.743 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 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 29 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 82.3105
nHD 3 BPOL 47.0155
QED 0.424
Synth 4.869
Natural Product Likeliness 3.285
NR-PPAR-gamma 0.81
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.011
CACO-2 -5.317
MDCK 0.0000173
BBB 0.725
PPB 0.966028
VDSS 0.722
FU 0.037207
CYP1A2-inh 0.005
CYP1A2-sub 0.473
CYP2c19-inh 0.009
CYP2c19-sub 0.87
CYP2c9-inh 0.073
CYP2c9-sub 0.15
CYP2d6-inh 0.005
CYP2d6-sub 0.1
CYP3a4-inh 0.255
CYP3a4-sub 0.218
CL 1.99
T12 0.083
hERG 0.022
Ames 0.006
ROA 0.643
SkinSen 0.076
Carcinogencity 0.153
EI 0.022
Respiratory 0.962
NR-Aromatase 0.7
Antiviral No
Prediction 0.515798