UCSF

ZINC38528035

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 26th, 2010 21 No

Popular Name: 2,6-Dibenzylidenecyclohexanone 2,6-Dibenzylidenecyclohexanone

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CAS Numbers: 42052-61-9 , 897-78-9

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) 4.97 11.92 -6.62 0 1 0 17 274.363 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 111 - 113 KeyOrganics
MP 117 TCI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-3-E Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.40 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 900 0.40 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Methylation
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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