UCSF

ZINC04098388

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 11 Yes

Popular Name: Menthofuran Menthofuran

Find On: PubMed — Wikipedia — Google

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
PUBCHEM_PATENT_ID EP0041122A2; EP0058906A1; EP0113988A2; EP0113989A2; EP0123497A2; EP0198262A2; EP0239802A2; EP0349186A2; EP0427505B1; EP0431148B1; EP0520700A1; EP0520700B1; EP0609383A1; EP0636690A3; EP0647706A2; EP0647706A3; EP0649898A3; EP0690678B1; EP0815189A1; EP084894 IBM Patent Data
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% )