Chemoinformaics analysis of Hippeastrine N-oxide


Molecular Weight 331.324 nRot 0
Heavy Atom Molecular Weight 314.188 nRig 25
Exact Molecular Weight 331.106 nRing 5
Solubility: LogS -1.159 nHRing 3
Solubility: LogP 0.091 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 45.6375
nHD 1 BPOL 25.1385
QED 0.331
Synth 4.785
Natural Product Likeliness 2.217
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.998
HIA 0.948
CACO-2 -5.551
MDCK 0.000101717
BBB 0.547
PPB 0.374897
VDSS 2.272
FU 0.718686
CYP1A2-inh 0.118
CYP1A2-sub 0.704
CYP2c19-inh 0.038
CYP2c19-sub 0.53
CYP2c9-inh 0.01
CYP2c9-sub 0.476
CYP2d6-inh 0.089
CYP2d6-sub 0.243
CYP3a4-inh 0.151
CYP3a4-sub 0.276
CL 13.863
T12 0.953
hERG 0.006
Ames 0.007
ROA 0.804
SkinSen 0.035
Carcinogencity 0.927
EI 0.028
Respiratory 0.312
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.72303