Chemoinformaics analysis of Rhamnetin 3-galactosyl-(1->4)-galactoside


Molecular Weight 640.547 nRot 8
Heavy Atom Molecular Weight 608.291 nRig 30
Exact Molecular Weight 640.164 nRing 5
Solubility: LogS -3.661 nHRing 3
Solubility: LogP -0.525 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 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 81.7314
nHD 10 BPOL 43.3866
QED 0.115
Synth 4.761
Natural Product Likeliness 1.837
NR-PPAR-gamma 0.742
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.984
HIA 0.921
CACO-2 -6.408
MDCK 0.0000498
BBB 0.175
PPB 0.791348
VDSS 0.626
FU 0.220416
CYP1A2-inh 0.019
CYP1A2-sub 0.026
CYP2c19-inh 0.008
CYP2c19-sub 0.055
CYP2c9-inh 0.001
CYP2c9-sub 0.14
CYP2d6-inh 0.009
CYP2d6-sub 0.163
CYP3a4-inh 0.019
CYP3a4-sub 0.004
CL 1.35
T12 0.74
hERG 0.103
Ames 0.795
ROA 0.035
SkinSen 0.081
Carcinogencity 0.029
EI 0.012
Respiratory 0.012
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.822181