Chemoinformaics analysis of nomilinic-acid-glucoside


Molecular Weight 420.461 nRot 3
Heavy Atom Molecular Weight 396.269 nRig 8
Exact Molecular Weight 420.157 nRing 4
Solubility: LogS -3.598 nHRing 2
Solubility: LogP 3.437 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 62.565
nHD 3 BPOL 28.417
QED 0.646
Synth 3.82
Natural Product Likeliness 2.55
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.624
MDCK 0.0000163
BBB 0.252
PPB 0.942674
VDSS 1.293
FU 0.0681852
CYP1A2-inh 0.383
CYP1A2-sub 0.828
CYP2c19-inh 0.522
CYP2c19-sub 0.935
CYP2c9-inh 0.47
CYP2c9-sub 0.795
CYP2d6-inh 0.405
CYP2d6-sub 0.871
CYP3a4-inh 0.035
CYP3a4-sub 0.653
CL 1.007
T12 0.799
hERG 0.012
Ames 0.012
ROA 0.025
SkinSen 0.941
Carcinogencity 0.743
EI 0.972
Respiratory 0.922
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.719894