Chemoinformaics analysis of Kaempferide triglycoside


Molecular Weight 770.69 nRot 10
Heavy Atom Molecular Weight 728.354 nRig 36
Exact Molecular Weight 770.227 nRing 6
Solubility: LogS -3.129 nHRing 4
Solubility: LogP -1.37 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 100.825
nHD 11 BPOL 56.8907
QED 0.096
Synth 5.29
Natural Product Likeliness 1.821
NR-PPAR-gamma 0.923
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.991
HIA 0.984
CACO-2 -6.347
MDCK 0.000159503
BBB 0.347
PPB 0.69474
VDSS 0.535
FU 0.258211
CYP1A2-inh 0.002
CYP1A2-sub 0.022
CYP2c19-inh 0.006
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.226
CYP2d6-inh 0.003
CYP2d6-sub 0.151
CYP3a4-inh 0.005
CYP3a4-sub 0.002
CL 0.97
T12 0.212
hERG 0.019
Ames 0.547
ROA 0.029
SkinSen 0.005
Carcinogencity 0.094
EI 0.004
Respiratory 0.005
NR-Aromatase 0.947
Antiviral Yes
Prediction 0.772142