Chemoinformaics analysis of Kaempferol 3-O-arabinoside


Molecular Weight 418.354 nRot 3
Heavy Atom Molecular Weight 400.21 nRig 2
Exact Molecular Weight 418.09 nRing 4
Solubility: LogS -3.227 nHRing 2
Solubility: LogP 3.774 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 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 53.4223
nHD 6 BPOL 24.1337
QED 0.313
Synth 2.305
Natural Product Likeliness 2.024
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.438
MDCK 0.0000264
BBB 0.997
PPB 0.906655
VDSS 1.089
FU 0.0949563
CYP1A2-inh 0.935
CYP1A2-sub 0.693
CYP2c19-inh 0.599
CYP2c19-sub 0.805
CYP2c9-inh 0.307
CYP2c9-sub 0.926
CYP2d6-inh 0.063
CYP2d6-sub 0.524
CYP3a4-inh 0.083
CYP3a4-sub 0.144
CL 3.414
T12 0.535
hERG 0.025
Ames 0.254
ROA 0.805
SkinSen 0.969
Carcinogencity 0.718
EI 0.983
Respiratory 0.963
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.916598