Chemoinformaics analysis of Kaempferol 3-O-sophoroside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.307 nHRing 3
Solubility: LogP -0.554 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 0.133
Synth 4.684
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.232
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.921
HIA 0.87
CACO-2 -6.463
MDCK 0.0000204
BBB 0.116
PPB 0.840417
VDSS 0.634
FU 0.181394
CYP1A2-inh 0.06
CYP1A2-sub 0.019
CYP2c19-inh 0.014
CYP2c19-sub 0.05
CYP2c9-inh 0.003
CYP2c9-sub 0.123
CYP2d6-inh 0.025
CYP2d6-sub 0.122
CYP3a4-inh 0.027
CYP3a4-sub 0.006
CL 1.298
T12 0.868
hERG 0.432
Ames 0.722
ROA 0.032
SkinSen 0.392
Carcinogencity 0.064
EI 0.062
Respiratory 0.009
NR-Aromatase 0.844
Antiviral Yes
Prediction 0.795319