Chemoinformaics analysis of Kaempferol 3-rhamnosyldiglucoside


Molecular Weight 756.663 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -2.411 nHRing 4
Solubility: LogP -1.659 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 0.1
Synth 5.321
Natural Product Likeliness 1.671
NR-PPAR-gamma 0.891
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.98
HIA 0.986
CACO-2 -6.42
MDCK 0.000169316
BBB 0.347
PPB 0.763462
VDSS 0.504
FU 0.309185
CYP1A2-inh 0.001
CYP1A2-sub 0.009
CYP2c19-inh 0.005
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.236
CYP2d6-inh 0.001
CYP2d6-sub 0.119
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 1.042
T12 0.348
hERG 0.014
Ames 0.467
ROA 0.056
SkinSen 0.006
Carcinogencity 0.068
EI 0.004
Respiratory 0.005
NR-Aromatase 0.952
Antiviral Yes
Prediction 0.795303