Chemoinformaics analysis of KAEMPFERIDE 3-GLUCURONIDE


Molecular Weight 476.39 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 25
Exact Molecular Weight 476.095 nRing 4
Solubility: LogS -4.135 nHRing 2
Solubility: LogP 1.066 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 11 APOL 59.6999
nHD 6 BPOL 28.7441
QED 0.292
Synth 3.881
Natural Product Likeliness 1.706
NR-PPAR-gamma 0.953
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.613
HIA 0.508
CACO-2 -6.332
MDCK 0.0000203
BBB 0.045
PPB 0.844263
VDSS 0.702
FU 0.124473
CYP1A2-inh 0.049
CYP1A2-sub 0.053
CYP2c19-inh 0.028
CYP2c19-sub 0.05
CYP2c9-inh 0.017
CYP2c9-sub 0.766
CYP2d6-inh 0.026
CYP2d6-sub 0.166
CYP3a4-inh 0.042
CYP3a4-sub 0.006
CL 1.042
T12 0.845
hERG 0.012
Ames 0.27
ROA 0.049
SkinSen 0.028
Carcinogencity 0.067
EI 0.008
Respiratory 0.03
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.917465