UCSF

ZINC01579717

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 27 Yes

Popular Name: 1-(4-Fluorophenyl)-4-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)-1-butanone; 1-Butanone, 1-(4-fluorophenyl)-4-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)-; BRN 1553352; LS-46758; NSC 343513; RMI 11974 1-(4-Fluorophenyl)-4-(4-((4-fluo…

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Other Names:

MFCD00866525

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) 3.94 1.47 -49.69 2 3 1 41 374.451 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 1600 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1600 0.30 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% )