Chemoinformaics analysis of DELPHINIDIN-3-RUTINOSIDE


Molecular Weight 611.529 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 29
Exact Molecular Weight 611.161 nRing 5
Solubility: LogS -2.43 nHRing 3
Solubility: LogP -0.783 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 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 16 No. of Arom Bond 17
nHA 15 APOL 78.5926
nHD 11 BPOL 39.7794
QED 0.117
Synth 5.059
Natural Product Likeliness 1.956
NR-PPAR-gamma 0.962
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.974
HIA 0.963
CACO-2 -6.469
MDCK 0.0000293
BBB 0.152
PPB 0.836898
VDSS 0.738
FU 0.220389
CYP1A2-inh 0.012
CYP1A2-sub 0.02
CYP2c19-inh 0.007
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.082
CYP2d6-inh 0.001
CYP2d6-sub 0.151
CYP3a4-inh 0.003
CYP3a4-sub 0.002
CL 1.763
T12 0.699
hERG 0.024
Ames 0.659
ROA 0.037
SkinSen 0.215
Carcinogencity 0.052
EI 0.009
Respiratory 0.024
NR-Aromatase 0.916
Antiviral Yes
Prediction 0.83658