Chemoinformaics analysis of 18-ALPHA-GLYCYRRHIZINIC-ACID


Molecular Weight 822.942 nRot 7
Heavy Atom Molecular Weight 760.446 nRig 42
Exact Molecular Weight 822.404 nRing 7
Solubility: LogS -3.315 nHRing 2
Solubility: LogP 2.797 No. of Aliphatic Rings 7
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 120 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 58 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 13 APOL 124.313
nHD 8 BPOL 72.6148
QED 0.135
Synth 6.055
Natural Product Likeliness 2.254
NR-PPAR-gamma 0.984
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.976
CACO-2 -6.433
MDCK 0.0000323
BBB 0.081
PPB 0.843547
VDSS 0.359
FU 0.106084
CYP1A2-inh 0
CYP1A2-sub 0.246
CYP2c19-inh 0.001
CYP2c19-sub 0.133
CYP2c9-inh 0.002
CYP2c9-sub 0.249
CYP2d6-inh 0
CYP2d6-sub 0.057
CYP3a4-inh 0.015
CYP3a4-sub 0.002
CL 0.773
T12 0.102
hERG 0.001
Ames 0.081
ROA 0.528
SkinSen 0.002
Carcinogencity 0.011
EI 0.003
Respiratory 0.321
NR-Aromatase 0.731
Antiviral Yes
Prediction 0.864002