UCSF

ZINC01566179

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 14 Yes

Popular Name: 2-Amino-1-[3-(trifluoromethyl)phenyl]ethanol 2-Amino-1-[3-(trifluoromethyl)ph…

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CAS Numbers: 21172-28-1 , 62064-75-9

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) 0.80 -1.95 -48.51 4 2 1 47 206.187 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 159 - 161 Enamine Building Blocks
MP 159...161 Enamine Building Blocks
ALOGPS_SOLUBILITY 7.80e+00 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0236624A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 2400 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 2400 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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