UCSF

ZINC00332634

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 9 No

Popular Name: N-cyclohexylformamide N-cyclohexylformamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103-70-8 , 766-93-8

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) 1.39 2.47 -7.58 1 2 0 29 127.187 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.88e+01 g/l DrugBank-experimental
Boiling_Point 271? Alfa-Aesar
Boiling_Point 271° Alfa-Aesar
Melting_Point 45-49? Alfa-Aesar
Melting_Point 45-49° Alfa-Aesar
UniProt Database Links INHA_PSEPU ChEBI
PUBCHEM_PATENT_ID US5334595 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 2300 0.88 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.85 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 8700 0.79 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5200 0.82 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 8700 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 2300 0.88 Binding ≤ 10μM
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 3400 0.85 Binding ≤ 10μM
ADH1E_HORSE P00327 Alcohol Dehydrogenase E Chain, Horse 8700 0.79 Binding ≤ 10μM
ADH1G_HUMAN P00326 Alcohol Dehydrogenase Gamma Chain, Human 5200 0.82 Binding ≤ 10μM
ADH1S_HORSE P00328 Alcohol Dehydrogenase S Chain, Horse 8700 0.79 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Ethanol oxidation

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

No pre-computed analogs available. Try a structural similarity search.