Chemoinformaics analysis of Luteolin 7-gentiobioside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -2.858 nHRing 3
Solubility: LogP -0.417 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
QED 0.125
Synth 4.72
Natural Product Likeliness 1.718
NR-PPAR-gamma 0.666
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.975
HIA 0.94
CACO-2 -6.423
MDCK 0.0000448
BBB 0.118
PPB 0.828779
VDSS 0.596
FU 0.16833
CYP1A2-inh 0.033
CYP1A2-sub 0.023
CYP2c19-inh 0.023
CYP2c19-sub 0.05
CYP2c9-inh 0.002
CYP2c9-sub 0.105
CYP2d6-inh 0.022
CYP2d6-sub 0.15
CYP3a4-inh 0.021
CYP3a4-sub 0.004
CL 1.279
T12 0.632
hERG 0.222
Ames 0.73
ROA 0.019
SkinSen 0.744
Carcinogencity 0.336
EI 0.046
Respiratory 0.017
NR-Aromatase 0.874
Antiviral Yes
Prediction 0.80612