Chemoinformaics analysis of di-glycosides of kaempferol


Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.624 nHRing 1
Solubility: LogP 2.656 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 36.5299
nHD 4 BPOL 12.6361
QED 0.546
Synth 2.375
Natural Product Likeliness 1.546
NR-PPAR-gamma 0.963
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.011
HIA 0.008
CACO-2 -4.974
MDCK 0.00000907
BBB 0.009
PPB 0.978613
VDSS 0.522
FU 0.0441197
CYP1A2-inh 0.972
CYP1A2-sub 0.11
CYP2c19-inh 0.181
CYP2c19-sub 0.046
CYP2c9-inh 0.653
CYP2c9-sub 0.867
CYP2d6-inh 0.722
CYP2d6-sub 0.283
CYP3a4-inh 0.697
CYP3a4-sub 0.08
CL 6.868
T12 0.905
hERG 0.07
Ames 0.672
ROA 0.156
SkinSen 0.856
Carcinogencity 0.097
EI 0.929
Respiratory 0.09
NR-Aromatase 0.941
Antiviral Yes
Prediction 0.724554