Chemoinformaics analysis of POLYGALIC-ACID


Molecular Weight 488.665 nRot 2
Heavy Atom Molecular Weight 444.313 nRig 28
Exact Molecular Weight 488.314 nRing 5
Solubility: LogS -3.792 nHRing 0
Solubility: LogP 3.667 No. of Aliphatic Rings 5
Acid Count 2 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 35 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 4 APOL 82.5809
nHD 4 BPOL 45.8771
QED 0.406
Synth 5.005
Natural Product Likeliness 3.134
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.064
CACO-2 -5.719
MDCK 0.000016
BBB 0.266
PPB 0.942102
VDSS 0.543
FU 0.0325129
CYP1A2-inh 0.003
CYP1A2-sub 0.39
CYP2c19-inh 0.004
CYP2c19-sub 0.825
CYP2c9-inh 0.056
CYP2c9-sub 0.263
CYP2d6-inh 0.001
CYP2d6-sub 0.155
CYP3a4-inh 0.037
CYP3a4-sub 0.05
CL 0.78
T12 0.108
hERG 0.001
Ames 0.037
ROA 0.1
SkinSen 0.007
Carcinogencity 0.048
EI 0.037
Respiratory 0.41
NR-Aromatase 0.404
Antiviral Yes
Prediction 0.630723