Chemoinformaics analysis of Kaempferol 7-sophoroside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.112 nHRing 3
Solubility: LogP -0.948 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 4.691
Natural Product Likeliness 1.833
NR-PPAR-gamma 0.941
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.967
HIA 0.949
CACO-2 -6.386
MDCK 0.0000847
BBB 0.223
PPB 0.791596
VDSS 0.618
FU 0.143649
CYP1A2-inh 0.011
CYP1A2-sub 0.014
CYP2c19-inh 0.006
CYP2c19-sub 0.051
CYP2c9-inh 0.001
CYP2c9-sub 0.129
CYP2d6-inh 0.005
CYP2d6-sub 0.14
CYP3a4-inh 0.011
CYP3a4-sub 0.004
CL 1.248
T12 0.454
hERG 0.021
Ames 0.737
ROA 0.054
SkinSen 0.019
Carcinogencity 0.339
EI 0.005
Respiratory 0.009
NR-Aromatase 0.954
Antiviral Yes
Prediction 0.787905