Chemoinformaics analysis of 3-o-methyl-ellagic acid


Molecular Weight 448.336 nRot 3
Heavy Atom Molecular Weight 432.208 nRig 27
Exact Molecular Weight 448.064 nRing 5
Solubility: LogS -4.3 nHRing 3
Solubility: LogP -0.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 12 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 20 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 53.6927
nHD 5 BPOL 26.4673
QED 0.204
Synth 4.246
Natural Product Likeliness 1.999
NR-PPAR-gamma 0.657
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.998
HIA 0.729
CACO-2 -6.278
MDCK 0.0000206
BBB 0.041
PPB 0.71068
VDSS 0.959
FU 0.297639
CYP1A2-inh 0.219
CYP1A2-sub 0.459
CYP2c19-inh 0.017
CYP2c19-sub 0.077
CYP2c9-inh 0.031
CYP2c9-sub 0.153
CYP2d6-inh 0.028
CYP2d6-sub 0.141
CYP3a4-inh 0.041
CYP3a4-sub 0.009
CL 1.139
T12 0.714
hERG 0.011
Ames 0.311
ROA 0.045
SkinSen 0.554
Carcinogencity 0.05
EI 0.05
Respiratory 0.044
NR-Aromatase 0.729
Antiviral Yes
Prediction 0.711019