Chemoinformaics analysis of Ellagic acid acetyl xyloside


Molecular Weight 476.346 nRot 3
Heavy Atom Molecular Weight 460.218 nRig 28
Exact Molecular Weight 476.059 nRing 5
Solubility: LogS -4.34 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 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 16
No. of Oxygen atom 13 No. of Arom Bond 19
nHA 13 APOL 56.1647
nHD 5 BPOL 27.3353
QED 0.114
Synth 4.328
Natural Product Likeliness 1.957
NR-PPAR-gamma 0.822
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.995
HIA 0.902
CACO-2 -6.223
MDCK 0.0000361
BBB 0.017
PPB 0.723485
VDSS 0.998
FU 0.248626
CYP1A2-inh 0.05
CYP1A2-sub 0.101
CYP2c19-inh 0.011
CYP2c19-sub 0.057
CYP2c9-inh 0.026
CYP2c9-sub 0.15
CYP2d6-inh 0.014
CYP2d6-sub 0.128
CYP3a4-inh 0.036
CYP3a4-sub 0.014
CL 1.27
T12 0.824
hERG 0.01
Ames 0.192
ROA 0.04
SkinSen 0.308
Carcinogencity 0.191
EI 0.033
Respiratory 0.014
NR-Aromatase 0.653
Antiviral Yes
Prediction 0.691577