Chemoinformaics analysis of KAEMPFEROL-3-O-ARABINOSYL-7-O-RHAMNOSIDE


Molecular Weight 564.496 nRot 6
Heavy Atom Molecular Weight 536.272 nRig 29
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -4.18 nHRing 3
Solubility: LogP -0.31 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 73.3182
nHD 8 BPOL 37.6378
QED 0.178
Synth 4.53
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.948
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.982
HIA 0.792
CACO-2 -6.256
MDCK 0.000055
BBB 0.187
PPB 0.771915
VDSS 0.722
FU 0.145223
CYP1A2-inh 0.024
CYP1A2-sub 0.031
CYP2c19-inh 0.008
CYP2c19-sub 0.066
CYP2c9-inh 0.002
CYP2c9-sub 0.4
CYP2d6-inh 0.011
CYP2d6-sub 0.172
CYP3a4-inh 0.01
CYP3a4-sub 0.011
CL 1.552
T12 0.312
hERG 0.011
Ames 0.756
ROA 0.037
SkinSen 0.017
Carcinogencity 0.814
EI 0.008
Respiratory 0.014
NR-Aromatase 0.947
Antiviral Yes
Prediction 0.860819