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Chemoinformaics analysis of Malvidin-3,5-O-diglucoside


Physiochemical Properties
Molecular Weight 677.008 nRot 8
Heavy Atom Molecular Weight 643.744 nRig 29
Exact Molecular Weight 676.141 nRing 5
Solubility: LogS -2.146 nHRing 3
Solubility: LogP -1.087 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 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 16 APOL 84.5782
nHD 11 BPOL 43.5218
Medicinal Chemistry Properties
QED 0.092
Synth 5.008
Natural Product Likeliness 1.621
NR-PPAR-gamma 0.857
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.988
HIA 0.971
CACO-2 -6.505
Distribution
MDCK 0.000123668
BBB 0.465
PPB 0.725959
VDSS 0.73
Metabolism
FU 0.330119
CYP1A2-inh 0.01
CYP1A2-sub 0.021
CYP2c19-inh 0.002
CYP2c19-sub 0.06
CYP2c9-inh 0
CYP2c9-sub 0.097
CYP2d6-inh 0
CYP2d6-sub 0.159
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL 1.75
T12 0.576
Toxicity
hERG 0.023
Ames 0.418
ROA 0.044
SkinSen 0.022
Carcinogencity 0.047
EI 0.004
Respiratory 0.014
NR-Aromatase 0.852
Antiviral Prediction
Antiviral Yes
Prediction 0.757847
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