Chemoinformaics analysis of 2,4,6-trihydroxyacetophenone-2,4-di-O?-D-glucopyranoside


Molecular Weight 492.43 nRot 7
Heavy Atom Molecular Weight 464.206 nRig 19
Exact Molecular Weight 492.148 nRing 3
Solubility: LogS -0.66 nHRing 2
Solubility: LogP -2.299 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 63.2982
nHD 9 BPOL 35.9018
QED 0.165
Synth 4.473
Natural Product Likeliness 1.427
NR-PPAR-gamma 0.025
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.978
HIA 0.984
CACO-2 -6.466
MDCK 0.000249095
BBB 0.593
PPB 0.288202
VDSS 0.32
FU 0.466394
CYP1A2-inh 0.011
CYP1A2-sub 0.014
CYP2c19-inh 0.004
CYP2c19-sub 0.076
CYP2c9-inh 0
CYP2c9-sub 0.116
CYP2d6-inh 0.003
CYP2d6-sub 0.131
CYP3a4-inh 0.005
CYP3a4-sub 0.003
CL 1.427
T12 0.388
hERG 0.028
Ames 0.141
ROA 0.027
SkinSen 0.015
Carcinogencity 0.148
EI 0.008
Respiratory 0.022
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.537467