Chemoinformaics analysis of KAEMPFEROL-3-TRIGLUCOSIDE-7-RHAMNOSIDE


Molecular Weight 918.804 nRot 12
Heavy Atom Molecular Weight 868.404 nRig 42
Exact Molecular Weight 918.264 nRing 7
Solubility: LogS -1.349 nHRing 5
Solubility: LogP -2.896 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 64 No. of Aromatic Carbocycles 2
nHetero 25 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 25 No. of Arom Bond 17
nHA 25 APOL 118.52
nHD 15 BPOL 66.6524
QED 0.08
Synth 5.894
Natural Product Likeliness 1.398
NR-PPAR-gamma 0.932
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.995
HIA 0.997
CACO-2 -6.375
MDCK 0.000349019
BBB 0.452
PPB 0.502038
VDSS 0.256
FU 0.269929
CYP1A2-inh 0
CYP1A2-sub 0.004
CYP2c19-inh 0.002
CYP2c19-sub 0.049
CYP2c9-inh 0
CYP2c9-sub 0.166
CYP2d6-inh 0
CYP2d6-sub 0.097
CYP3a4-inh 0.001
CYP3a4-sub 0
CL 0.64
T12 0.172
hERG 0.015
Ames 0.194
ROA 0.035
SkinSen 0.002
Carcinogencity 0.179
EI 0.003
Respiratory 0.001
NR-Aromatase 0.915
Antiviral Yes
Prediction 0.733463