Chemoinformaics analysis of KAEMPFEROL-3-RHAMNOSYL-GLUCOSIDE


Molecular Weight 756.663 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -3.09 nHRing 4
Solubility: LogP -1.783 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 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 97.8217
nHD 12 BPOL 53.1483
QED 0.099
Synth 5.304
Natural Product Likeliness 1.782
NR-PPAR-gamma 0.888
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.991
HIA 0.972
CACO-2 -6.398
MDCK 0.000226093
BBB 0.409
PPB 0.664126
VDSS 0.552
FU 0.254707
CYP1A2-inh 0.002
CYP1A2-sub 0.008
CYP2c19-inh 0.003
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.278
CYP2d6-inh 0.001
CYP2d6-sub 0.128
CYP3a4-inh 0.004
CYP3a4-sub 0.001
CL 1.249
T12 0.237
hERG 0.012
Ames 0.407
ROA 0.034
SkinSen 0.004
Carcinogencity 0.334
EI 0.004
Respiratory 0.004
NR-Aromatase 0.94
Antiviral Yes
Prediction 0.780264