Chemoinformaics analysis of NOMILIN-17-O-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 -3.449 nHRing 4
Solubility: LogP 1.494 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 5 BPOL 60.0355
QED 0.198
Synth 6.319
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.874
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.207
Pgp-sub 0.983
HIA 0.981
CACO-2 -5.841
MDCK 0.000177772
BBB 0.096
PPB 0.655686
VDSS 0.319
FU 0.323588
CYP1A2-inh 0
CYP1A2-sub 0.044
CYP2c19-inh 0.003
CYP2c19-sub 0.233
CYP2c9-inh 0.001
CYP2c9-sub 0.061
CYP2d6-inh 0.015
CYP2d6-sub 0.083
CYP3a4-inh 0.025
CYP3a4-sub 0.058
CL 2.315
T12 0.305
hERG 0.002
Ames 0.138
ROA 0.982
SkinSen 0.008
Carcinogencity 0.549
EI 0.005
Respiratory 0.964
NR-Aromatase 0.107
Antiviral Yes
Prediction 0.904215