Chemoinformaics analysis of Kaempferol-3-O-?-D-glucoside-7-O-?-L-arabinofuranoside


Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -4.082 nHRing 3
Solubility: LogP -0.578 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 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 77.1238
nHD 9 BPOL 39.6442
QED 0.154
Synth 4.653
Natural Product Likeliness 1.873
NR-PPAR-gamma 0.932
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.986
HIA 0.844
CACO-2 -6.285
MDCK 0.0000807
BBB 0.249
PPB 0.752365
VDSS 0.661
FU 0.169592
CYP1A2-inh 0.018
CYP1A2-sub 0.023
CYP2c19-inh 0.006
CYP2c19-sub 0.065
CYP2c9-inh 0.001
CYP2c9-sub 0.421
CYP2d6-inh 0.007
CYP2d6-sub 0.163
CYP3a4-inh 0.006
CYP3a4-sub 0.006
CL 1.376
T12 0.309
hERG 0.013
Ames 0.718
ROA 0.036
SkinSen 0.012
Carcinogencity 0.73
EI 0.006
Respiratory 0.012
NR-Aromatase 0.939
Antiviral Yes
Prediction 0.825868