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


Molecular Weight 598.554 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 29
Exact Molecular Weight 598.19 nRing 5
Solubility: LogS -1.936 nHRing 3
Solubility: LogP -1.223 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 79.791
nHD 10 BPOL 42.789
QED 0.154
Synth 5.099
Natural Product Likeliness 1.851
NR-PPAR-gamma 0.259
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.971
HIA 0.938
CACO-2 -6.536
MDCK 0.000124096
BBB 0.306
PPB 0.740136
VDSS 0.265
FU 0.301867
CYP1A2-inh 0.002
CYP1A2-sub 0.033
CYP2c19-inh 0.006
CYP2c19-sub 0.304
CYP2c9-inh 0
CYP2c9-sub 0.768
CYP2d6-inh 0.002
CYP2d6-sub 0.221
CYP3a4-inh 0.006
CYP3a4-sub 0.012
CL 1.438
T12 0.22
hERG 0.019
Ames 0.145
ROA 0.082
SkinSen 0.033
Carcinogencity 0.403
EI 0.006
Respiratory 0.013
NR-Aromatase 0.871
Antiviral Yes
Prediction 0.849631