Chemoinformaics analysis of Kaempferol-3-xylosylglucoside


Molecular Weight 580.495 nRot 7
Heavy Atom Molecular Weight 552.271 nRig 29
Exact Molecular Weight 580.143 nRing 5
Solubility: LogS -3.796 nHRing 3
Solubility: LogP -0.794 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 15 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 15 No. of Arom Bond 17
nHA 15 APOL 74.1202
nHD 9 BPOL 37.6378
QED 0.15
Synth 4.566
Natural Product Likeliness 1.881
NR-PPAR-gamma 0.937
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.955
HIA 0.9
CACO-2 -6.305
MDCK 0.0000319
BBB 0.211
PPB 0.827534
VDSS 0.731
FU 0.236403
CYP1A2-inh 0.014
CYP1A2-sub 0.021
CYP2c19-inh 0.01
CYP2c19-sub 0.053
CYP2c9-inh 0.002
CYP2c9-sub 0.367
CYP2d6-inh 0.008
CYP2d6-sub 0.153
CYP3a4-inh 0.019
CYP3a4-sub 0.006
CL 1.284
T12 0.464
hERG 0.037
Ames 0.767
ROA 0.062
SkinSen 0.027
Carcinogencity 0.145
EI 0.01
Respiratory 0.01
NR-Aromatase 0.95
Antiviral Yes
Prediction 0.77138