Chemoinformaics analysis of Kaempferol-3-0-(3-0-acetyl- ?-L-rhamnopyranoside)


Molecular Weight 474.418 nRot 4
Heavy Atom Molecular Weight 452.242 nRig 25
Exact Molecular Weight 474.116 nRing 4
Solubility: LogS -4.218 nHRing 2
Solubility: LogP 1.763 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 61.9014
nHD 5 BPOL 30.7506
QED 0.345
Synth 4.001
Natural Product Likeliness 2.14
NR-PPAR-gamma 0.946
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0.21
HIA 0.192
CACO-2 -5.87
MDCK 0.0000176
BBB 0.015
PPB 0.887767
VDSS 0.921
FU 0.138651
CYP1A2-inh 0.118
CYP1A2-sub 0.068
CYP2c19-inh 0.034
CYP2c19-sub 0.055
CYP2c9-inh 0.091
CYP2c9-sub 0.783
CYP2d6-inh 0.475
CYP2d6-sub 0.174
CYP3a4-inh 0.287
CYP3a4-sub 0.051
CL 2.629
T12 0.813
hERG 0.018
Ames 0.709
ROA 0.057
SkinSen 0.047
Carcinogencity 0.182
EI 0.05
Respiratory 0.038
NR-Aromatase 0.939
Antiviral Yes
Prediction 0.947031