UCSF

ZINC04284443

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 11 Yes

Popular Name: 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran 3,6-dimethyl-4,5,6,7-tetrahydro-…

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CAS Number: 494-90-6

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) 2.98 6.42 -3.49 0 1 0 13 150.221 0 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 86-88?/15mm Alfa-Aesar
Boiling_Point 86-88°/15mm Alfa-Aesar
BP [°C] 87 (p=15 torr) Acros Organics
UniProt Database Links MFS_MENPI; PULR_MENPI ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Patent Database Links US2008274064 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-2-E Cytochrome P450 2A6 (cluster #2 Of 5), Eukaryotic Eukaryotes 840 0.77 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 2500 0.71 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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