Chemoinformaics analysis of Kaempferol-3,7-Diglucoside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.671 nHRing 3
Solubility: LogP -1.258 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 4.663
Natural Product Likeliness 1.565
NR-PPAR-gamma 0.834
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.98
HIA 0.908
CACO-2 -6.354
MDCK 0.00010998
BBB 0.381
PPB 0.733702
VDSS 0.598
FU 0.204529
CYP1A2-inh 0.016
CYP1A2-sub 0.013
CYP2c19-inh 0.004
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.257
CYP2d6-inh 0.005
CYP2d6-sub 0.15
CYP3a4-inh 0.006
CYP3a4-sub 0.003
CL 1.361
T12 0.364
hERG 0.02
Ames 0.634
ROA 0.043
SkinSen 0.012
Carcinogencity 0.483
EI 0.006
Respiratory 0.007
NR-Aromatase 0.922
Antiviral Yes
Prediction 0.795319