Chemoinformaics analysis of MYRICETIN-3-O-RHAMNOSIDE


Molecular Weight 464.379 nRot 3
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -3.971 nHRing 2
Solubility: LogP 0.49 No. of Aliphatic Rings 1
Acid Count 0 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 33 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 21 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 12 APOL 58.0299
nHD 8 BPOL 26.1401
QED 0.244
Synth 4.172
Natural Product Likeliness 2.314
NR-PPAR-gamma 0.962
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.75
HIA 0.716
CACO-2 -6.332
MDCK 0.00000784
BBB 0.006
PPB 0.892335
VDSS 0.891
FU 0.134113
CYP1A2-inh 0.072
CYP1A2-sub 0.061
CYP2c19-inh 0.014
CYP2c19-sub 0.046
CYP2c9-inh 0.027
CYP2c9-sub 0.174
CYP2d6-inh 0.035
CYP2d6-sub 0.159
CYP3a4-inh 0.045
CYP3a4-sub 0.01
CL 4.48
T12 0.864
hERG 0.062
Ames 0.734
ROA 0.036
SkinSen 0.473
Carcinogencity 0.042
EI 0.082
Respiratory 0.038
NR-Aromatase 0.922
Antiviral Yes
Prediction 0.873173