Chemoinformaics analysis of KAEMPFEROL-3-O-BETA-D-XYLOFURANOSYL(1,2)-GALACTOPYRANOSIDE


Molecular Weight 580.495 nRot 7
Heavy Atom Molecular Weight 552.271 nRig 29
Exact Molecular Weight 580.143 nRing 5
Solubility: LogS -3.756 nHRing 3
Solubility: LogP -0.665 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 15 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 15 No. of Arom Bond 17
nHA 15 APOL 74.1202
nHD 9 BPOL 37.6378
QED 0.15
Synth 4.56
Natural Product Likeliness 1.883
NR-PPAR-gamma 0.901
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.923
HIA 0.913
CACO-2 -6.319
MDCK 0.0000459
BBB 0.223
PPB 0.821352
VDSS 0.703
FU 0.243763
CYP1A2-inh 0.014
CYP1A2-sub 0.02
CYP2c19-inh 0.009
CYP2c19-sub 0.053
CYP2c9-inh 0.002
CYP2c9-sub 0.284
CYP2d6-inh 0.008
CYP2d6-sub 0.149
CYP3a4-inh 0.023
CYP3a4-sub 0.008
CL 1.326
T12 0.542
hERG 0.019
Ames 0.748
ROA 0.074
SkinSen 0.026
Carcinogencity 0.128
EI 0.007
Respiratory 0.01
NR-Aromatase 0.952
Antiviral Yes
Prediction 0.815937