Chemoinformaics analysis of ISOSAKURANETIN-7-RUTINOSIDE


Molecular Weight 432.425 nRot 4
Heavy Atom Molecular Weight 408.233 nRig 24
Exact Molecular Weight 432.142 nRing 4
Solubility: LogS -4.114 nHRing 2
Solubility: LogP 2.047 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 59.961
nHD 4 BPOL 31.889
QED 0.564
Synth 3.921
Natural Product Likeliness 1.959
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.241
HIA 0.606
CACO-2 -5.991
MDCK 0.0000273
BBB 0.222
PPB 0.881687
VDSS 0.647
FU 0.0758079
CYP1A2-inh 0.038
CYP1A2-sub 0.307
CYP2c19-inh 0.15
CYP2c19-sub 0.628
CYP2c9-inh 0.073
CYP2c9-sub 0.884
CYP2d6-inh 0.475
CYP2d6-sub 0.724
CYP3a4-inh 0.124
CYP3a4-sub 0.206
CL 8.359
T12 0.119
hERG 0.033
Ames 0.486
ROA 0.114
SkinSen 0.069
Carcinogencity 0.939
EI 0.019
Respiratory 0.551
NR-Aromatase 0.262
Antiviral Yes
Prediction 0.692904