Chemoinformaics analysis of  Chrysoeriol-7-O-Beta-D-Glucoside


Molecular Weight 462.407 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 462.116 nRing 4
Solubility: LogS -3.881 nHRing 2
Solubility: LogP 0.935 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 60.2314
nHD 6 BPOL 29.8826
QED 0.302
Synth 3.872
Natural Product Likeliness 1.867
NR-PPAR-gamma 0.921
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.96
HIA 0.856
CACO-2 -5.976
MDCK 0.0000388
BBB 0.154
PPB 0.802766
VDSS 0.959
FU 0.144411
CYP1A2-inh 0.058
CYP1A2-sub 0.109
CYP2c19-inh 0.019
CYP2c19-sub 0.069
CYP2c9-inh 0.011
CYP2c9-sub 0.44
CYP2d6-inh 0.048
CYP2d6-sub 0.334
CYP3a4-inh 0.061
CYP3a4-sub 0.036
CL 4.068
T12 0.497
hERG 0.027
Ames 0.711
ROA 0.027
SkinSen 0.098
Carcinogencity 0.53
EI 0.013
Respiratory 0.075
NR-Aromatase 0.903
Antiviral Yes
Prediction 0.870304