Chemoinformaics analysis of 2’-glucosyl-4-hydroxyl-oxychalcone


Molecular Weight 402.399 nRot 6
Heavy Atom Molecular Weight 380.223 nRig 20
Exact Molecular Weight 402.131 nRing 3
Solubility: LogS -2.121 nHRing 1
Solubility: LogP 0.936 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 56.1554
nHD 5 BPOL 24.6746
QED 0.208
Synth 3.83
Natural Product Likeliness 1.362
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.442
HIA 0.808
CACO-2 -5.326
MDCK 0.00000651
BBB 0.297
PPB 0.977508
VDSS 0.902
FU 0.0186252
CYP1A2-inh 0.312
CYP1A2-sub 0.031
CYP2c19-inh 0.085
CYP2c19-sub 0.097
CYP2c9-inh 0.044
CYP2c9-sub 0.773
CYP2d6-inh 0.01
CYP2d6-sub 0.661
CYP3a4-inh 0.012
CYP3a4-sub 0.136
CL 2.472
T12 0.604
hERG 0.246
Ames 0.894
ROA 0.301
SkinSen 0.8
Carcinogencity 0.613
EI 0.12
Respiratory 0.135
NR-Aromatase 0.88
Antiviral No
Prediction 0.595168