Chemoinformaics analysis of NOMILINIC-ACID-17-O-BETA-D-GLUCOSIDE


Molecular Weight 712.742 nRot 11
Heavy Atom Molecular Weight 664.358 nRig 29
Exact Molecular Weight 712.294 nRing 5
Solubility: LogS -2.75 nHRing 3
Solubility: LogP 0.195 No. of Aliphatic Rings 4
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 98 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 34 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 16 No. of Arom Bond 5
nHA 14 APOL 101.618
nHD 7 BPOL 60.3059
QED 0.122
Synth 6.429
Natural Product Likeliness 2.614
NR-PPAR-gamma 0.518
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.941
HIA 0.985
CACO-2 -6.282
MDCK 0.000331881
BBB 0.084
PPB 0.535832
VDSS 0.287
FU 0.327019
CYP1A2-inh 0
CYP1A2-sub 0.029
CYP2c19-inh 0.002
CYP2c19-sub 0.058
CYP2c9-inh 0.001
CYP2c9-sub 0.333
CYP2d6-inh 0.01
CYP2d6-sub 0.07
CYP3a4-inh 0.014
CYP3a4-sub 0.012
CL 1.635
T12 0.607
hERG 0.001
Ames 0.132
ROA 0.976
SkinSen 0.006
Carcinogencity 0.642
EI 0.005
Respiratory 0.954
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.841297