Chemoinformaics analysis of kaempferol 7-O-glucoside


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 21
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -4.148 nHRing 2
Solubility: LogP 5.054 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 0.816
Synth 3.361
Natural Product Likeliness 1.749
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.533
Pgp-sub 0.006
HIA 0.007
CACO-2 -4.897
MDCK 0.0000212
BBB 0.073
PPB 0.995599
VDSS 1.395
FU 0.0101637
CYP1A2-inh 0.164
CYP1A2-sub 0.966
CYP2c19-inh 0.542
CYP2c19-sub 0.901
CYP2c9-inh 0.444
CYP2c9-sub 0.958
CYP2d6-inh 0.373
CYP2d6-sub 0.876
CYP3a4-inh 0.243
CYP3a4-sub 0.843
CL 6.986
T12 0.278
hERG 0.042
Ames 0.048
ROA 0.35
SkinSen 0.738
Carcinogencity 0.121
EI 0.18
Respiratory 0.542
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.940512