Chemoinformaics analysis of Kaempferol 3-O-Rutinoside


Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -3.952 nHRing 3
Solubility: LogP -0.553 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 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 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 9 BPOL 39.6442
QED 0.159
Synth 4.68
Natural Product Likeliness 1.945
NR-PPAR-gamma 0.951
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.977
HIA 0.879
CACO-2 -6.277
MDCK 0.0000313
BBB 0.128
PPB 0.834795
VDSS 0.75
FU 0.197938
CYP1A2-inh 0.012
CYP1A2-sub 0.028
CYP2c19-inh 0.013
CYP2c19-sub 0.055
CYP2c9-inh 0.001
CYP2c9-sub 0.598
CYP2d6-inh 0.008
CYP2d6-sub 0.159
CYP3a4-inh 0.013
CYP3a4-sub 0.005
CL 1.218
T12 0.388
hERG 0.023
Ames 0.78
ROA 0.055
SkinSen 0.02
Carcinogencity 0.147
EI 0.008
Respiratory 0.014
NR-Aromatase 0.95
Antiviral Yes
Prediction 0.774884