Chemoinformaics analysis of apigenin-7-beta-apiosyl-glucoside


Molecular Weight 564.496 nRot 7
Heavy Atom Molecular Weight 536.272 nRig 29
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -3.667 nHRing 3
Solubility: LogP -0.154 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 73.3182
nHD 8 BPOL 37.6378
QED 0.164
Synth 4.627
Natural Product Likeliness 2.259
NR-PPAR-gamma 0.916
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.952
HIA 0.961
CACO-2 -6.266
MDCK 0.0000348
BBB 0.158
PPB 0.813587
VDSS 0.522
FU 0.142838
CYP1A2-inh 0.021
CYP1A2-sub 0.054
CYP2c19-inh 0.009
CYP2c19-sub 0.056
CYP2c9-inh 0.004
CYP2c9-sub 0.127
CYP2d6-inh 0.005
CYP2d6-sub 0.149
CYP3a4-inh 0.027
CYP3a4-sub 0.034
CL 1.657
T12 0.42
hERG 0.078
Ames 0.504
ROA 0.034
SkinSen 0.052
Carcinogencity 0.718
EI 0.008
Respiratory 0.019
NR-Aromatase 0.957
Antiviral Yes
Prediction 0.855306