Chemoinformaics analysis of (+)-11-hydroxy- epi-erythratidine


Molecular Weight 347.411 nRot 3
Heavy Atom Molecular Weight 322.211 nRig 20
Exact Molecular Weight 347.173 nRing 4
Solubility: LogS -2.193 nHRing 2
Solubility: LogP 0.523 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 53.5098
nHD 2 BPOL 31.9982
QED 0.805
Synth 4.817
Natural Product Likeliness 2.332
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.261
Pgp-sub 0.995
HIA 0.023
CACO-2 -4.762
MDCK 0.00000998
BBB 0.897
PPB 0.451041
VDSS 2.282
FU 0.450801
CYP1A2-inh 0.013
CYP1A2-sub 0.338
CYP2c19-inh 0.021
CYP2c19-sub 0.944
CYP2c9-inh 0.025
CYP2c9-sub 0.397
CYP2d6-inh 0.006
CYP2d6-sub 0.515
CYP3a4-inh 0.046
CYP3a4-sub 0.932
CL 7.124
T12 0.88
hERG 0.047
Ames 0.707
ROA 0.797
SkinSen 0.035
Carcinogencity 0.798
EI 0.009
Respiratory 0.956
NR-Aromatase 0.087
Antiviral No
Prediction 0.587955