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Chemoinformaics analysis of Deacetylasperuloside


Physiochemical Properties
Molecular Weight 372.326 nRot 4
Heavy Atom Molecular Weight 352.166 nRig 20
Exact Molecular Weight 372.106 nRing 4
Solubility: LogS -0.539 nHRing 3
Solubility: LogP -1.682 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 48.0759
nHD 5 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.257
Synth 4.967
Natural Product Likeliness 3.095
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.038
HIA 0.938
CACO-2 -5.799
Distribution
MDCK 0.000204364
BBB 0.57
PPB 0.209814
VDSS 0.316
Metabolism
FU 0.638298
CYP1A2-inh 0.007
CYP1A2-sub 0.025
CYP2c19-inh 0.012
CYP2c19-sub 0.073
CYP2c9-inh 0.001
CYP2c9-sub 0.044
CYP2d6-inh 0.003
CYP2d6-sub 0.113
CYP3a4-inh 0.01
CYP3a4-sub 0.143
Excretion
CL 1.607
T12 0.523
Toxicity
hERG 0.005
Ames 0.658
ROA 0.828
SkinSen 0.027
Carcinogencity 0.938
EI 0.01
Respiratory 0.85
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.634978
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