Chemoinformaics analysis of METHOXYEGLANDINE N-OXIDE


Molecular Weight 398.459 nRot 3
Heavy Atom Molecular Weight 372.251 nRig 26
Exact Molecular Weight 398.184 nRing 7
Solubility: LogS -2.258 nHRing 5
Solubility: LogP 2.617 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 5 No. of Arom Bond 10
nHA 5 APOL 60.2866
nHD 1 BPOL 34.7374
QED 0.488
Synth 6.221
Natural Product Likeliness 1.122
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.999
HIA 0.935
CACO-2 -5.596
MDCK 0.0000141
BBB 0.322
PPB 0.894331
VDSS 1.057
FU 0.0783389
CYP1A2-inh 0.038
CYP1A2-sub 0.886
CYP2c19-inh 0.597
CYP2c19-sub 0.865
CYP2c9-inh 0.215
CYP2c9-sub 0.839
CYP2d6-inh 0.013
CYP2d6-sub 0.832
CYP3a4-inh 0.9
CYP3a4-sub 0.918
CL 8.855
T12 0.861
hERG 0.008
Ames 0.053
ROA 0.98
SkinSen 0.043
Carcinogencity 0.948
EI 0.075
Respiratory 0.832
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.745274