Chemoinformaics analysis of  Chrysin-7-Beta-D-Glucopyranoside


Molecular Weight 416.382 nRot 4
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -3.734 nHRing 2
Solubility: LogP 2.127 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 55.6239
nHD 5 BPOL 26.1401
QED 0.406
Synth 3.694
Natural Product Likeliness 1.83
NR-PPAR-gamma 0.476
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.977
HIA 0.47
CACO-2 -5.675
MDCK 0.0000106
BBB 0.061
PPB 0.886224
VDSS 0.9
FU 0.0844891
CYP1A2-inh 0.521
CYP1A2-sub 0.058
CYP2c19-inh 0.031
CYP2c19-sub 0.067
CYP2c9-inh 0.084
CYP2c9-sub 0.56
CYP2d6-inh 0.138
CYP2d6-sub 0.187
CYP3a4-inh 0.028
CYP3a4-sub 0.044
CL 3.066
T12 0.509
hERG 0.112
Ames 0.747
ROA 0.027
SkinSen 0.832
Carcinogencity 0.66
EI 0.207
Respiratory 0.066
NR-Aromatase 0.858
Antiviral Yes
Prediction 0.853718