Chemoinformaics analysis of MYRICETIN-3-O-RUTINOSIDE


Molecular Weight 626.52 nRot 6
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -3.595 nHRing 3
Solubility: LogP -0.994 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
QED 0.132
Synth 4.897
Natural Product Likeliness 2.038
NR-PPAR-gamma 0.956
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.98
HIA 0.951
CACO-2 -6.41
MDCK 0.0000276
BBB 0.083
PPB 0.835657
VDSS 0.753
FU 0.213579
CYP1A2-inh 0.011
CYP1A2-sub 0.024
CYP2c19-inh 0.008
CYP2c19-sub 0.046
CYP2c9-inh 0.002
CYP2c9-sub 0.114
CYP2d6-inh 0.002
CYP2d6-sub 0.134
CYP3a4-inh 0.009
CYP3a4-sub 0.002
CL 1.257
T12 0.661
hERG 0.042
Ames 0.796
ROA 0.034
SkinSen 0.099
Carcinogencity 0.037
EI 0.009
Respiratory 0.016
NR-Aromatase 0.88
Antiviral Yes
Prediction 0.820458