UCSF

ZINC00157146

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 No

Popular Name: 4-Methoxybenzaldehyde 4-Methoxybenzaldehyde

Find On: PubMed — Wikipedia — Google

CAS Numbers: 11/5/123 , 123-11-5 , 5/11/123 , 68894-36-0 , [123-11-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.78 3.53 -7.83 0 2 0 26 136.15 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 1 Acros Organics
Molecular_Solubility 1.744 Bitter DB
Melting_Point 0-2? Alfa-Aesar
Melting_Point 0-2° Alfa-Aesar
Boiling_Point 247-249? Alfa-Aesar
BP 247-249° Matrix Scientific
BP 248 TCI
BP [°C] 248 - 249 Acros Organics
MP 31 - 33 Enamine Building Blocks
MP 31...33 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Matrix Scientific
Purity 97% APIChem
Purity 99% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
Warnings IRRITANT, AIR SENSITIVE Matrix Scientific
Warnings Irritant/Air Sensitive Matrix Scientific
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Target Transcription factor AP-1(P05412) Herbal Ingredients Targets
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 5230 0.74 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 5150 0.74 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 5230 0.74 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 5150 0.74 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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