Chemoinformaics analysis of Nomilin 17-beta-D-glucopyranoside


Molecular Weight 694.727 nRot 7
Heavy Atom Molecular Weight 648.359 nRig 35
Exact Molecular Weight 694.284 nRing 6
Solubility: LogS -3.464 nHRing 4
Solubility: LogP 1.793 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 15 No. of Arom Bond 5
nHA 14 APOL 99.4825
nHD 4 BPOL 61.7715
QED 0.235
Synth 6.367
Natural Product Likeliness 2.582
NR-PPAR-gamma 0.038
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.526
Pgp-sub 0.973
HIA 0.863
CACO-2 -5.544
MDCK 0.0000485
BBB 0.074
PPB 0.743789
VDSS 0.438
FU 0.222725
CYP1A2-inh 0.001
CYP1A2-sub 0.109
CYP2c19-inh 0.009
CYP2c19-sub 0.204
CYP2c9-inh 0.012
CYP2c9-sub 0.026
CYP2d6-inh 0.065
CYP2d6-sub 0.067
CYP3a4-inh 0.048
CYP3a4-sub 0.065
CL 2.029
T12 0.873
hERG 0.011
Ames 0.221
ROA 0.89
SkinSen 0.074
Carcinogencity 0.133
EI 0.018
Respiratory 0.911
NR-Aromatase 0.09
Antiviral Yes
Prediction 0.899744