Chemoinformaics analysis of Taxifolin-3-glucoside


Molecular Weight 466.395 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 6
Exact Molecular Weight 466.111 nRing 4
Solubility: LogS -2.905 nHRing 2
Solubility: LogP 3.115 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 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 59.3634
nHD 8 BPOL 28.1466
QED 0.476
Synth 1.034
Natural Product Likeliness -0.694
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.04
HIA 0.003
CACO-2 -4.245
MDCK 0.0000278
BBB 0.844
PPB 0.890021
VDSS 2.662
FU 0.119491
CYP1A2-inh 0.928
CYP1A2-sub 0.934
CYP2c19-inh 0.761
CYP2c19-sub 0.872
CYP2c9-inh 0.192
CYP2c9-sub 0.721
CYP2d6-inh 0.095
CYP2d6-sub 0.907
CYP3a4-inh 0.079
CYP3a4-sub 0.443
CL 10.483
T12 0.619
hERG 0.028
Ames 0.055
ROA 0.038
SkinSen 0.434
Carcinogencity 0.702
EI 0.997
Respiratory 0.039
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.821502