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Chemoinformaics analysis of Aviglycine


Physiochemical Properties
Molecular Weight 160.173 nRot 5
Heavy Atom Molecular Weight 148.077 nRig 2
Exact Molecular Weight 160.085 nRing 0
Solubility: LogS -0.607 nHRing 0
Solubility: LogP -2.468 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 22.6275
nHD 3 BPOL 13.5025
Medicinal Chemistry Properties
QED 0.359
Synth 3.028
Natural Product Likeliness 0.348
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.012
HIA 0.939
CACO-2 -6.355
Distribution
MDCK 0.00471159
BBB 0.43
PPB 0.118285
VDSS 0.574
Metabolism
FU 0.90464
CYP1A2-inh 0.012
CYP1A2-sub 0.082
CYP2c19-inh 0.026
CYP2c19-sub 0.051
CYP2c9-inh 0.02
CYP2c9-sub 0.084
CYP2d6-inh 0.011
CYP2d6-sub 0.237
CYP3a4-inh 0.007
CYP3a4-sub 0.037
Excretion
CL 2.018
T12 0.812
Toxicity
hERG 0.029
Ames 0.387
ROA 0.018
SkinSen 0.725
Carcinogencity 0.155
EI 0.445
Respiratory 0.157
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.935979
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