Chemoinformaics analysis of Kaempferol 3-O-sulfate


Molecular Weight 366.303 nRot 3
Heavy Atom Molecular Weight 356.223 nRig 20
Exact Molecular Weight 366.005 nRing 3
Solubility: LogS -2.923 nHRing 1
Solubility: LogP 0.8 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 10 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 9 No. of Arom Bond 17
nHA 8 APOL 41.8359
nHD 4 BPOL 21.0281
QED 0.507
Synth 2.611
Natural Product Likeliness 1.478
NR-PPAR-gamma 0.619
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.264
CACO-2 -5.226
MDCK 0.0000116
BBB 0.006
PPB 0.977133
VDSS 0.354
FU 0.0145377
CYP1A2-inh 0.785
CYP1A2-sub 0.115
CYP2c19-inh 0.058
CYP2c19-sub 0.045
CYP2c9-inh 0.473
CYP2c9-sub 0.903
CYP2d6-inh 0.342
CYP2d6-sub 0.177
CYP3a4-inh 0.065
CYP3a4-sub 0.038
CL 3.195
T12 0.777
hERG 0.034
Ames 0.06
ROA 0.133
SkinSen 0.21
Carcinogencity 0.37
EI 0.92
Respiratory 0.514
NR-Aromatase 0.146
Antiviral Yes
Prediction 0.801455