Chemoinformaics analysis of luteolin 7-O-beta-D-glucoside


Molecular Weight 447.372 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 447.093 nRing 4
Solubility: LogS -3.812 nHRing 2
Solubility: LogP 0.317 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 56.5611
nHD 6 BPOL 26.0049
QED 0.261
Synth 3.924
Natural Product Likeliness 1.972
NR-PPAR-gamma 0.932
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.895
HIA 0.864
CACO-2 -6.126
MDCK 0.0000294
BBB 0.061
PPB 0.874205
VDSS 0.879
FU 0.115906
CYP1A2-inh 0.087
CYP1A2-sub 0.048
CYP2c19-inh 0.017
CYP2c19-sub 0.054
CYP2c9-inh 0.012
CYP2c9-sub 0.205
CYP2d6-inh 0.049
CYP2d6-sub 0.209
CYP3a4-inh 0.059
CYP3a4-sub 0.019
CL 4.318
T12 0.631
hERG 0.027
Ames 0.757
ROA 0.034
SkinSen 0.346
Carcinogencity 0.569
EI 0.031
Respiratory 0.061
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.829019