Chemoinformaics analysis of LIMONIN 17-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 650.674 nRot 6
Heavy Atom Molecular Weight 608.338 nRig 37
Exact Molecular Weight 650.257 nRing 7
Solubility: LogS -3.186 nHRing 5
Solubility: LogP 0.766 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 88 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 4
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 14 No. of Arom Bond 5
nHA 13 APOL 92.6733
nHD 5 BPOL 55.1547
QED 0.209
Synth 6.677
Natural Product Likeliness 2.921
NR-PPAR-gamma 0.846
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.042
Pgp-sub 0.904
HIA 0.951
CACO-2 -5.878
MDCK 0.000167795
BBB 0.113
PPB 0.548929
VDSS 0.362
FU 0.372965
CYP1A2-inh 0
CYP1A2-sub 0.091
CYP2c19-inh 0.005
CYP2c19-sub 0.359
CYP2c9-inh 0.001
CYP2c9-sub 0.048
CYP2d6-inh 0.009
CYP2d6-sub 0.1
CYP3a4-inh 0.034
CYP3a4-sub 0.045
CL 2.446
T12 0.206
hERG 0.002
Ames 0.228
ROA 0.993
SkinSen 0.007
Carcinogencity 0.848
EI 0.006
Respiratory 0.972
NR-Aromatase 0.622
Antiviral Yes
Prediction 0.921119