Chemoinformaics analysis of MYRICETIN-3-ROBINOBIOSIDE-7-RHAMNOSIDE


Molecular Weight 772.662 nRot 8
Heavy Atom Molecular Weight 732.342 nRig 36
Exact Molecular Weight 772.206 nRing 6
Solubility: LogS -3.166 nHRing 4
Solubility: LogP -1.724 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 21 APOL 98.6237
nHD 13 BPOL 53.1483
QED 0.099
Synth 5.481
Natural Product Likeliness 1.657
NR-PPAR-gamma 0.964
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.983
CACO-2 -6.409
MDCK 0.000151556
BBB 0.163
PPB 0.762561
VDSS 0.66
FU 0.253497
CYP1A2-inh 0.003
CYP1A2-sub 0.014
CYP2c19-inh 0.003
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.097
CYP2d6-inh 0
CYP2d6-sub 0.119
CYP3a4-inh 0.001
CYP3a4-sub 0.001
CL 0.911
T12 0.389
hERG 0.014
Ames 0.613
ROA 0.027
SkinSen 0.017
Carcinogencity 0.118
EI 0.003
Respiratory 0.01
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.760334