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Chemoinformaics analysis of Methyl levulinate


Physiochemical Properties
Molecular Weight 130.143 nRot 3
Heavy Atom Molecular Weight 120.063 nRig 2
Exact Molecular Weight 130.063 nRing 0
Solubility: LogS 0.215 nHRing 0
Solubility: LogP -0.212 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 19.0939
nHD 0 BPOL 13.5041
Medicinal Chemistry Properties
QED 0.523
Synth 1.836
Natural Product Likeliness 0.438
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.019
Pgp-sub 0.009
HIA 0.007
CACO-2 -4.384
Distribution
MDCK 0.0000393
BBB 0.984
PPB 0.204762
VDSS 0.545
Metabolism
FU 0.837634
CYP1A2-inh 0.106
CYP1A2-sub 0.441
CYP2c19-inh 0.086
CYP2c19-sub 0.767
CYP2c9-inh 0.01
CYP2c9-sub 0.562
CYP2d6-inh 0.012
CYP2d6-sub 0.597
CYP3a4-inh 0.01
CYP3a4-sub 0.255
Excretion
CL 7.883
T12 0.891
Toxicity
hERG 0.016
Ames 0.014
ROA 0.01
SkinSen 0.244
Carcinogencity 0.044
EI 0.968
Respiratory 0.023
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.973242
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