Chemoinformaics analysis of Apigenin-7-(2-Glucuronosyl-Lactate)


Molecular Weight 518.427 nRot 6
Heavy Atom Molecular Weight 496.251 nRig 26
Exact Molecular Weight 518.106 nRing 4
Solubility: LogS -4.082 nHRing 2
Solubility: LogP 1.369 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 12 APOL 65.1754
nHD 6 BPOL 31.6186
QED 0.189
Synth 4.215
Natural Product Likeliness 1.246
NR-PPAR-gamma 0.971
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.939
HIA 0.68
CACO-2 -6.362
MDCK 0.000061
BBB 0.041
PPB 0.869603
VDSS 0.372
FU 0.0986201
CYP1A2-inh 0.041
CYP1A2-sub 0.024
CYP2c19-inh 0.034
CYP2c19-sub 0.041
CYP2c9-inh 0.011
CYP2c9-sub 0.576
CYP2d6-inh 0.012
CYP2d6-sub 0.132
CYP3a4-inh 0.023
CYP3a4-sub 0.006
CL 0.946
T12 0.767
hERG 0.007
Ames 0.035
ROA 0.066
SkinSen 0.079
Carcinogencity 0.061
EI 0.007
Respiratory 0.098
NR-Aromatase 0.882
Antiviral Yes
Prediction 0.967494