Chemoinformaics analysis of MYRICETIN-3-O-BETA-D-GLUCURONIDE


Molecular Weight 494.361 nRot 4
Heavy Atom Molecular Weight 476.217 nRig 25
Exact Molecular Weight 494.07 nRing 4
Solubility: LogS -3.959 nHRing 2
Solubility: LogP 0.171 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 14 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 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 13 APOL 58.3003
nHD 9 BPOL 25.0017
QED 0.203
Synth 4.209
Natural Product Likeliness 1.99
NR-PPAR-gamma 0.899
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.192
HIA 0.751
CACO-2 -6.609
MDCK 0.0000114
BBB 0.019
PPB 0.85746
VDSS 0.781
FU 0.171045
CYP1A2-inh 0.038
CYP1A2-sub 0.02
CYP2c19-inh 0.017
CYP2c19-sub 0.034
CYP2c9-inh 0.024
CYP2c9-sub 0.114
CYP2d6-inh 0.005
CYP2d6-sub 0.114
CYP3a4-inh 0.025
CYP3a4-sub 0.001
CL 2.081
T12 0.952
hERG 0.012
Ames 0.301
ROA 0.038
SkinSen 0.252
Carcinogencity 0.026
EI 0.038
Respiratory 0.026
NR-Aromatase 0.634
Antiviral Yes
Prediction 0.664883