Chemoinformaics analysis of KAEMPFEROL-7-O-RHAMNOSIDE


Molecular Weight 432.381 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -4.038 nHRing 2
Solubility: LogP 1.438 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 56.4259
nHD 6 BPOL 26.1401
QED 0.348
Synth 3.893
Natural Product Likeliness 2.041
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.531
HIA 0.351
CACO-2 -6.043
MDCK 0.00000912
BBB 0.01
PPB 0.923527
VDSS 0.853
FU 0.0654428
CYP1A2-inh 0.099
CYP1A2-sub 0.06
CYP2c19-inh 0.022
CYP2c19-sub 0.056
CYP2c9-inh 0.047
CYP2c9-sub 0.55
CYP2d6-inh 0.149
CYP2d6-sub 0.194
CYP3a4-inh 0.06
CYP3a4-sub 0.029
CL 2.882
T12 0.556
hERG 0.013
Ames 0.799
ROA 0.076
SkinSen 0.067
Carcinogencity 0.675
EI 0.022
Respiratory 0.05
NR-Aromatase 0.952
Antiviral Yes
Prediction 0.945589