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Chemoinformaics analysis of Ethyl levulinate


Physiochemical Properties
Molecular Weight 144.17 nRot 4
Heavy Atom Molecular Weight 132.074 nRig 2
Exact Molecular Weight 144.079 nRing 0
Solubility: LogS -0.264 nHRing 0
Solubility: LogP 0.381 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 22.0975
nHD 0 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.551
Synth 1.79
Natural Product Likeliness 0.138
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.114
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.386
Distribution
MDCK 0.0000459
BBB 0.992
PPB 0.32486
VDSS 0.499
Metabolism
FU 0.763167
CYP1A2-inh 0.544
CYP1A2-sub 0.46
CYP2c19-inh 0.264
CYP2c19-sub 0.741
CYP2c9-inh 0.031
CYP2c9-sub 0.641
CYP2d6-inh 0.014
CYP2d6-sub 0.471
CYP3a4-inh 0.014
CYP3a4-sub 0.277
Excretion
CL 9.041
T12 0.909
Toxicity
hERG 0.041
Ames 0.015
ROA 0.007
SkinSen 0.237
Carcinogencity 0.052
EI 0.979
Respiratory 0.025
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.943201
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