Chemoinformaics analysis of luteolin-3-o-glucoside


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -3.964 nHRing 2
Solubility: LogP 0.803 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 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 20 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 57.2279
nHD 7 BPOL 26.1401
QED 0.279
Synth 3.934
Natural Product Likeliness 2.076
NR-PPAR-gamma 0.552
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.963
HIA 0.676
CACO-2 -6.26
MDCK 0.0000103
BBB 0.018
PPB 0.908507
VDSS 0.786
FU 0.107812
CYP1A2-inh 0.356
CYP1A2-sub 0.059
CYP2c19-inh 0.026
CYP2c19-sub 0.053
CYP2c9-inh 0.035
CYP2c9-sub 0.383
CYP2d6-inh 0.212
CYP2d6-sub 0.205
CYP3a4-inh 0.118
CYP3a4-sub 0.019
CL 4.169
T12 0.865
hERG 0.211
Ames 0.707
ROA 0.015
SkinSen 0.877
Carcinogencity 0.065
EI 0.268
Respiratory 0.042
NR-Aromatase 0.858
Antiviral Yes
Prediction 0.828969