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Chemoinformaics analysis of Ethyl 2-nonynoate


Physiochemical Properties
Molecular Weight 182.263 nRot 5
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 182.131 nRing 0
Solubility: LogS -3.762 nHRing 0
Solubility: LogP 3.96 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.9763
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.282
Synth 2.428
Natural Product Likeliness 0.732
NR-PPAR-gamma 0.056
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.039
Pgp-sub 0
HIA 0.002
CACO-2 -4.139
Distribution
MDCK 0.0000296
BBB 0.387
PPB 0.967117
VDSS 1.705
Metabolism
FU 0.0162251
CYP1A2-inh 0.971
CYP1A2-sub 0.533
CYP2c19-inh 0.891
CYP2c19-sub 0.446
CYP2c9-inh 0.821
CYP2c9-sub 0.941
CYP2d6-inh 0.054
CYP2d6-sub 0.22
CYP3a4-inh 0.411
CYP3a4-sub 0.109
Excretion
CL 8.343
T12 0.221
Toxicity
hERG 0.039
Ames 0.078
ROA 0.046
SkinSen 0.951
Carcinogencity 0.442
EI 0.984
Respiratory 0.579
NR-Aromatase 0.073
Antiviral Prediction
Antiviral No
Prediction 0.802516
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