Chemoinformaics analysis of Galanthamine N-Oxide


Molecular Weight 303.358 nRot 1
Heavy Atom Molecular Weight 282.19 nRig 20
Exact Molecular Weight 303.147 nRing 4
Solubility: LogS -0.752 nHRing 2
Solubility: LogP 0.179 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 46.7007
nHD 1 BPOL 26.5473
QED 0.489
Synth 4.958
Natural Product Likeliness 2.414
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.998
HIA 0.11
CACO-2 -5.637
MDCK 0.00000736
BBB 0.255
PPB 0.119791
VDSS 1.982
FU 0.877211
CYP1A2-inh 0.032
CYP1A2-sub 0.782
CYP2c19-inh 0.026
CYP2c19-sub 0.827
CYP2c9-inh 0.006
CYP2c9-sub 0.586
CYP2d6-inh 0.021
CYP2d6-sub 0.829
CYP3a4-inh 0.04
CYP3a4-sub 0.438
CL 4.615
T12 0.931
hERG 0.064
Ames 0.012
ROA 0.857
SkinSen 0.407
Carcinogencity 0.463
EI 0.011
Respiratory 0.389
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.765932