UCSF

ZINC08699699

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2007 14 Yes

Popular Name: [4-(pyridin-3-yl)phenyl]methanamine [4-(pyridin-3-yl)phenyl]methanamine

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CAS Number: 294648-05-8

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) 1.85 4.19 -49.02 3 2 1 41 185.25 2 ↓
Lo Low (pH 4.5-6) 1.85 4.48 -86.48 4 2 2 42 186.258 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 66 - 68 Enamine Building Blocks
MP 66...68 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 1400 0.59 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 1400 0.59 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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