Chemoinformaics analysis of CHRYSOERIOL GLUCURONIDE


Molecular Weight 476.39 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 25
Exact Molecular Weight 476.095 nRing 4
Solubility: LogS -4.073 nHRing 2
Solubility: LogP 1.128 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 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 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 11 APOL 59.6999
nHD 6 BPOL 28.7441
QED 0.292
Synth 3.94
Natural Product Likeliness 1.675
NR-PPAR-gamma 0.958
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.913
HIA 0.843
CACO-2 -6.431
MDCK 0.0000428
BBB 0.043
PPB 0.813831
VDSS 0.571
FU 0.132623
CYP1A2-inh 0.047
CYP1A2-sub 0.068
CYP2c19-inh 0.028
CYP2c19-sub 0.051
CYP2c9-inh 0.01
CYP2c9-sub 0.431
CYP2d6-inh 0.015
CYP2d6-sub 0.187
CYP3a4-inh 0.026
CYP3a4-sub 0.005
CL 1.139
T12 0.81
hERG 0.014
Ames 0.071
ROA 0.034
SkinSen 0.031
Carcinogencity 0.331
EI 0.009
Respiratory 0.074
NR-Aromatase 0.805
Antiviral Yes
Prediction 0.871053