Chemoinformaics analysis of 5,7-DIHYDROXY-2-METHYLCHROMONE-8-C-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 354.311 nRot 2
Heavy Atom Molecular Weight 336.167 nRig 18
Exact Molecular Weight 354.095 nRing 3
Solubility: LogS -2.628 nHRing 2
Solubility: LogP -0.667 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 45.9403
nHD 6 BPOL 22.3977
QED 0.398
Synth 4.023
Natural Product Likeliness 2.306
NR-PPAR-gamma 0.687
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.93
HIA 0.878
CACO-2 -5.942
MDCK 0.000121905
BBB 0.178
PPB 0.753149
VDSS 1.133
FU 0.343877
CYP1A2-inh 0.028
CYP1A2-sub 0.087
CYP2c19-inh 0.01
CYP2c19-sub 0.146
CYP2c9-inh 0.001
CYP2c9-sub 0.481
CYP2d6-inh 0.003
CYP2d6-sub 0.177
CYP3a4-inh 0.009
CYP3a4-sub 0.024
CL 2.453
T12 0.575
hERG 0.008
Ames 0.745
ROA 0.116
SkinSen 0.067
Carcinogencity 0.028
EI 0.01
Respiratory 0.054
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.711907