UCSF

ZINC02045766

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 14 No

Popular Name: 1-amino-3-((4-chlorobenzyl)thio)-2-propanol; nsc24915 1-amino-3-((4-chlorobenzyl)thio)…

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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) 1.27 2.75 -47.23 4 2 1 48 232.756 5 ↓
Hi High (pH 8-9.5) 1.27 2.37 -5.47 3 2 0 46 231.748 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.51 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 8000 0.51 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.