Chemoinformaics analysis of Ellagic acid 4-O-xylopyranoside


Molecular Weight 434.309 nRot 2
Heavy Atom Molecular Weight 420.197 nRig 27
Exact Molecular Weight 434.049 nRing 5
Solubility: LogS -5.369 nHRing 3
Solubility: LogP 0.283 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 19
nHA 12 APOL 50.6891
nHD 6 BPOL 22.7249
QED 0.22
Synth 4.749
Natural Product Likeliness 1.296
NR-PPAR-gamma 0.32
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.993
HIA 0.598
CACO-2 -6.146
MDCK 0.0000248
BBB 0.024
PPB 0.723476
VDSS 1.055
FU 0.268386
CYP1A2-inh 0.092
CYP1A2-sub 0.055
CYP2c19-inh 0.014
CYP2c19-sub 0.048
CYP2c9-inh 0.017
CYP2c9-sub 0.054
CYP2d6-inh 0.007
CYP2d6-sub 0.109
CYP3a4-inh 0.014
CYP3a4-sub 0.003
CL 1.189
T12 0.755
hERG 0
Ames 0.633
ROA 0.046
SkinSen 0.601
Carcinogencity 0.231
EI 0.069
Respiratory 0.04
NR-Aromatase 0.67
Antiviral Yes
Prediction 0.711971