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


Molecular Weight 480.378 nRot 4
Heavy Atom Molecular Weight 460.218 nRig 24
Exact Molecular Weight 480.09 nRing 4
Solubility: LogS -3.781 nHRing 2
Solubility: LogP -0.334 No. of Aliphatic Rings 1
Acid Count 0 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 13 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 13 No. of Arom Bond 17
nHA 13 APOL 58.8319
nHD 9 BPOL 26.1401
QED 0.208
Synth 4.146
Natural Product Likeliness 2.186
NR-PPAR-gamma 0.929
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.575
HIA 0.835
CACO-2 -6.325
MDCK 0.0000115
BBB 0.026
PPB 0.85621
VDSS 0.922
FU 0.166733
CYP1A2-inh 0.061
CYP1A2-sub 0.032
CYP2c19-inh 0.01
CYP2c19-sub 0.043
CYP2c9-inh 0.011
CYP2c9-sub 0.151
CYP2d6-inh 0.014
CYP2d6-sub 0.153
CYP3a4-inh 0.038
CYP3a4-sub 0.006
CL 4.355
T12 0.909
hERG 0.033
Ames 0.677
ROA 0.039
SkinSen 0.639
Carcinogencity 0.025
EI 0.058
Respiratory 0.027
NR-Aromatase 0.846
Antiviral Yes
Prediction 0.844209