Chemoinformaics analysis of LUTEOLIN-7-O-BETA-D-GLUCURONIDE


Molecular Weight 460.347 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 25
Exact Molecular Weight 460.065 nRing 4
Solubility: LogS -3.997 nHRing 2
Solubility: LogP 0.864 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12 No. of Arom Bond 17
nHA 12 APOL 55.3627
nHD 5 BPOL 24.7313
QED 0.253
Synth 3.992
Natural Product Likeliness 1.771
NR-PPAR-gamma 0.954
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.641
HIA 0.827
CACO-2 -6.471
MDCK 0.0000308
BBB 0.023
PPB 0.877844
VDSS 0.622
FU 0.101567
CYP1A2-inh 0.064
CYP1A2-sub 0.028
CYP2c19-inh 0.03
CYP2c19-sub 0.041
CYP2c9-inh 0.014
CYP2c9-sub 0.219
CYP2d6-inh 0.016
CYP2d6-sub 0.145
CYP3a4-inh 0.029
CYP3a4-sub 0.003
CL 1.614
T12 0.855
hERG 0.016
Ames 0.227
ROA 0.04
SkinSen 0.079
Carcinogencity 0.279
EI 0.013
Respiratory 0.058
NR-Aromatase 0.798
Antiviral Yes
Prediction 0.824789