Chemoinformaics analysis of Kaempferol 3,4-O-di-O-bD-glucoside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.735 nHRing 3
Solubility: LogP -1.271 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 0.13
Synth 4.646
Natural Product Likeliness 1.516
NR-PPAR-gamma 0.763
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.982
HIA 0.906
CACO-2 -6.358
MDCK 0.000111795
BBB 0.382
PPB 0.739705
VDSS 0.619
FU 0.224878
CYP1A2-inh 0.018
CYP1A2-sub 0.014
CYP2c19-inh 0.005
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.246
CYP2d6-inh 0.006
CYP2d6-sub 0.152
CYP3a4-inh 0.008
CYP3a4-sub 0.003
CL 1.326
T12 0.352
hERG 0.025
Ames 0.677
ROA 0.033
SkinSen 0.012
Carcinogencity 0.417
EI 0.006
Respiratory 0.008
NR-Aromatase 0.928
Antiviral Yes
Prediction 0.805032