Chemoinformaics analysis of Malvidin 3-rutinoside-5-glucoside


Molecular Weight 801.724 nRot 11
Heavy Atom Molecular Weight 756.364 nRig 35
Exact Molecular Weight 801.245 nRing 6
Solubility: LogS -1.92 nHRing 4
Solubility: LogP -0.757 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 56 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 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 20 APOL 105.298
nHD 12 BPOL 60.7683
QED 0.086
Synth 5.571
Natural Product Likeliness 1.581
NR-PPAR-gamma 0.647
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.947
CACO-2 -6.585
MDCK 0.00010812
BBB 0.27
PPB 0.599058
VDSS 0.563
FU 0.344774
CYP1A2-inh 0.004
CYP1A2-sub 0.051
CYP2c19-inh 0.004
CYP2c19-sub 0.092
CYP2c9-inh 0
CYP2c9-sub 0.082
CYP2d6-inh 0.002
CYP2d6-sub 0.15
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 0.891
T12 0.623
hERG 0.251
Ames 0.161
ROA 0.014
SkinSen 0.024
Carcinogencity 0.053
EI 0.006
Respiratory 0.007
NR-Aromatase 0.75
Antiviral Yes
Prediction 0.759404