Chemoinformaics analysis of Mauritine A N-Oxide


Molecular Weight 591.709 nRot 7
Heavy Atom Molecular Weight 550.381 nRig 31
Exact Molecular Weight 591.306 nRing 5
Solubility: LogS -1.058 nHRing 3
Solubility: LogP 0.364 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 91.0905
nHD 3 BPOL 51.7675
QED 0.373
Synth 5.914
Natural Product Likeliness 1.105
NR-PPAR-gamma 0.011
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.939
Pgp-sub 0.965
HIA 0.995
CACO-2 -5.498
MDCK 0.0000072
BBB 0.111
PPB 0.596583
VDSS 0.561
FU 0.4679
CYP1A2-inh 0.003
CYP1A2-sub 0.066
CYP2c19-inh 0.081
CYP2c19-sub 0.132
CYP2c9-inh 0.051
CYP2c9-sub 0.725
CYP2d6-inh 0.009
CYP2d6-sub 0.266
CYP3a4-inh 0.724
CYP3a4-sub 0.358
CL 3.933
T12 0.914
hERG 0.009
Ames 0.045
ROA 0.824
SkinSen 0.014
Carcinogencity 0.373
EI 0.004
Respiratory 0.009
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.927552