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Chemoinformaics analysis of Ethyl decanoate


Physiochemical Properties
Molecular Weight 200.322 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 18
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -2.498 nHRing 0
Solubility: LogP 2.632 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 37.647
nHD 0 BPOL 26.681
Medicinal Chemistry Properties
QED 0.579
Synth 4.773
Natural Product Likeliness 2.72
NR-PPAR-gamma 0.139
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.575
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.657
Distribution
MDCK 0.000017
BBB 0.97
PPB 0.598509
VDSS 1.142
Metabolism
FU 0.419655
CYP1A2-inh 0.025
CYP1A2-sub 0.352
CYP2c19-inh 0.055
CYP2c19-sub 0.901
CYP2c9-inh 0.023
CYP2c9-sub 0.135
CYP2d6-inh 0.006
CYP2d6-sub 0.095
CYP3a4-inh 0.849
CYP3a4-sub 0.67
Excretion
CL 14.973
T12 0.187
Toxicity
hERG 0.001
Ames 0.01
ROA 0.788
SkinSen 0.031
Carcinogencity 0.538
EI 0.059
Respiratory 0.939
NR-Aromatase 0.071
Antiviral Prediction
Antiviral Yes
Prediction 0.679033
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