Chemoinformaics analysis of Taxifolin 3-O-beta-D-xylopyranoside


Molecular Weight 436.369 nRot 3
Heavy Atom Molecular Weight 416.209 nRig 0
Exact Molecular Weight 436.101 nRing 4
Solubility: LogS -2.672 nHRing 2
Solubility: LogP 3.702 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 55.5579
nHD 7 BPOL 26.1401
QED 0.564
Synth 2.2
Natural Product Likeliness 1.158
NR-PPAR-gamma 0.079
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.207
HIA 0.004
CACO-2 -4.323
MDCK 0.0000212
BBB 0.919
PPB 0.902135
VDSS 1.11
FU 0.115758
CYP1A2-inh 0.879
CYP1A2-sub 0.699
CYP2c19-inh 0.406
CYP2c19-sub 0.436
CYP2c9-inh 0.272
CYP2c9-sub 0.928
CYP2d6-inh 0.014
CYP2d6-sub 0.206
CYP3a4-inh 0.037
CYP3a4-sub 0.118
CL 8.709
T12 0.465
hERG 0.049
Ames 0.01
ROA 0.028
SkinSen 0.576
Carcinogencity 0.064
EI 0.984
Respiratory 0.183
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.726063