Chemoinformaics analysis of Luteolin-7-O-(2-apiosyl-6-malonyl glucoside)


Molecular Weight 828.682 nRot 13
Heavy Atom Molecular Weight 788.362 nRig 37
Exact Molecular Weight 828.196 nRing 6
Solubility: LogS -1.894 nHRing 4
Solubility: LogP -1.189 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 23 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 23 No. of Arom Bond 17
nHA 22 APOL 103.568
nHD 12 BPOL 56.6203
QED 0.044
Synth 5.554
Natural Product Likeliness 1.982
NR-PPAR-gamma 0.969
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.996
HIA 0.999
CACO-2 -6.727
MDCK 0.000134666
BBB 0.127
PPB 0.753347
VDSS 0.443
FU 0.235406
CYP1A2-inh 0.001
CYP1A2-sub 0.008
CYP2c19-inh 0.005
CYP2c19-sub 0.034
CYP2c9-inh 0.001
CYP2c9-sub 0.067
CYP2d6-inh 0
CYP2d6-sub 0.093
CYP3a4-inh 0.026
CYP3a4-sub 0.001
CL 1.065
T12 0.657
hERG 0.063
Ames 0.354
ROA 0.023
SkinSen 0.011
Carcinogencity 0.12
EI 0.004
Respiratory 0.012
NR-Aromatase 0.658
Antiviral Yes
Prediction 0.759628