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


Molecular Weight 504.444 nRot 6
Heavy Atom Molecular Weight 480.252 nRig 25
Exact Molecular Weight 504.127 nRing 4
Solubility: LogS -3.873 nHRing 2
Solubility: LogP 1.205 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 12 No. of Arom Bond 17
nHA 12 APOL 65.707
nHD 6 BPOL 32.757
QED 0.194
Synth 4.151
Natural Product Likeliness 1.398
NR-PPAR-gamma 0.946
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.977
HIA 0.748
CACO-2 -5.864
MDCK 0.0000655
BBB 0.133
PPB 0.856409
VDSS 0.583
FU 0.165527
CYP1A2-inh 0.052
CYP1A2-sub 0.041
CYP2c19-inh 0.023
CYP2c19-sub 0.055
CYP2c9-inh 0.013
CYP2c9-sub 0.527
CYP2d6-inh 0.01
CYP2d6-sub 0.178
CYP3a4-inh 0.028
CYP3a4-sub 0.039
CL 1.661
T12 0.528
hERG 0.01
Ames 0.682
ROA 0.044
SkinSen 0.094
Carcinogencity 0.076
EI 0.011
Respiratory 0.131
NR-Aromatase 0.916
Antiviral Yes
Prediction 0.986588