Chemoinformaics analysis of KAEMPFEROL-3-GLUCO-RHAMNOSIDE


Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -3.946 nHRing 3
Solubility: LogP -0.583 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 4.782
Natural Product Likeliness 2.129
NR-PPAR-gamma 0.956
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.98
HIA 0.891
CACO-2 -6.28
MDCK 0.000032
BBB 0.123
PPB 0.840645
VDSS 0.737
FU 0.197148
CYP1A2-inh 0.012
CYP1A2-sub 0.027
CYP2c19-inh 0.013
CYP2c19-sub 0.055
CYP2c9-inh 0.002
CYP2c9-sub 0.41
CYP2d6-inh 0.008
CYP2d6-sub 0.15
CYP3a4-inh 0.015
CYP3a4-sub 0.007
CL 1.167
T12 0.452
hERG 0.035
Ames 0.748
ROA 0.073
SkinSen 0.029
Carcinogencity 0.085
EI 0.007
Respiratory 0.018
NR-Aromatase 0.955
Antiviral Yes
Prediction 0.793209