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Chemoinformaics analysis of ethyl butyrate


Physiochemical Properties
Molecular Weight 116.16 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 1
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -1.497 nHRing 0
Solubility: LogP 1.821 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 19.6255
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.52
Synth 1.597
Natural Product Likeliness 0.037
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.025
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.208
Distribution
MDCK 0.0000386
BBB 0.992
PPB 0.521948
VDSS 0.658
Metabolism
FU 0.605768
CYP1A2-inh 0.95
CYP1A2-sub 0.701
CYP2c19-inh 0.497
CYP2c19-sub 0.787
CYP2c9-inh 0.11
CYP2c9-sub 0.643
CYP2d6-inh 0.021
CYP2d6-sub 0.296
CYP3a4-inh 0.02
CYP3a4-sub 0.253
Excretion
CL 10.167
T12 0.86
Toxicity
hERG 0.03
Ames 0.013
ROA 0.048
SkinSen 0.596
Carcinogencity 0.178
EI 0.988
Respiratory 0.071
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.950833
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