UCSF

ZINC05234408

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 26th, 2006 13 Yes

Popular Name: 2-(4-Ethoxy-phenyl)-1-methyl-ethylaminehydrochloride 2-(4-Ethoxy-phenyl)-1-methyl-eth…

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CAS Numbers: 135014-87-8 , [135014-87-8]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.76 4.22 -41.51 3 2 1 37 180.271 4 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 200 0.72 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 200 0.72 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )