Chemoinformaics analysis of luteolin-5-o-beta-d-glucopyranoside


Molecular Weight 600.884 nRot 12
Heavy Atom Molecular Weight 544.436 nRig 3
Exact Molecular Weight 600.418 nRing 2
Solubility: LogS -3.518 nHRing 0
Solubility: LogP 4.837 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 107.348
nHD 2 BPOL 57.9156
QED 0.355
Synth 2.873
Natural Product Likeliness 1.833
NR-PPAR-gamma 0.914
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.026
HIA 0.063
CACO-2 -5.029
MDCK 0.0000343
BBB 0.43
PPB 0.97111
VDSS 0.435
FU 0.0174879
CYP1A2-inh 0.07
CYP1A2-sub 0.306
CYP2c19-inh 0.025
CYP2c19-sub 0.681
CYP2c9-inh 0.104
CYP2c9-sub 0.986
CYP2d6-inh 0.005
CYP2d6-sub 0.216
CYP3a4-inh 0.039
CYP3a4-sub 0.044
CL 2.603
T12 0.806
hERG 0.068
Ames 0.021
ROA 0.21
SkinSen 0.971
Carcinogencity 0.31
EI 0.61
Respiratory 0.956
NR-Aromatase 0.567
Antiviral Yes
Prediction 0.649409