Chemoinformaics analysis of CYANIDIN-3-O-RUTINOSIDE


Molecular Weight 595.53 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 29
Exact Molecular Weight 595.166 nRing 5
Solubility: LogS -3.045 nHRing 3
Solubility: LogP -0.602 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 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 15 No. of Arom Bond 17
nHA 14 APOL 77.7906
nHD 10 BPOL 39.7794
QED 0.124
Synth 4.96
Natural Product Likeliness 1.977
NR-PPAR-gamma 0.949
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.965
HIA 0.942
CACO-2 -6.398
MDCK 0.0000344
BBB 0.195
PPB 0.840568
VDSS 0.706
FU 0.22756
CYP1A2-inh 0.014
CYP1A2-sub 0.026
CYP2c19-inh 0.009
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.151
CYP2d6-inh 0.004
CYP2d6-sub 0.176
CYP3a4-inh 0.004
CYP3a4-sub 0.003
CL 1.866
T12 0.565
hERG 0.008
Ames 0.671
ROA 0.074
SkinSen 0.048
Carcinogencity 0.14
EI 0.011
Respiratory 0.022
NR-Aromatase 0.934
Antiviral Yes
Prediction 0.834314