Chemoinformaics analysis of Kaempherol 3-O-?-Larabinopyranosyl(1?2) ?-L-rhamnopyranoside


Molecular Weight 564.496 nRot 5
Heavy Atom Molecular Weight 536.272 nRig 30
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -4.932 nHRing 3
Solubility: LogP 0.626 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 73.3182
nHD 8 BPOL 37.6378
QED 0.184
Synth 4.602
Natural Product Likeliness 1.951
NR-PPAR-gamma 0.537
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.997
HIA 0.533
CACO-2 -6.361
MDCK 0.0000306
BBB 0.061
PPB 0.837193
VDSS 0.74
FU 0.117954
CYP1A2-inh 0.122
CYP1A2-sub 0.041
CYP2c19-inh 0.039
CYP2c19-sub 0.062
CYP2c9-inh 0.009
CYP2c9-sub 0.364
CYP2d6-inh 0.056
CYP2d6-sub 0.138
CYP3a4-inh 0.028
CYP3a4-sub 0.005
CL 1.258
T12 0.495
hERG 0.149
Ames 0.804
ROA 0.026
SkinSen 0.488
Carcinogencity 0.221
EI 0.054
Respiratory 0.026
NR-Aromatase 0.852
Antiviral Yes
Prediction 0.848664