UCSF

ZINC12416741

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 14th, 2008 16 Yes

Popular Name: 1,3-Diphenylurea 1,3-Diphenylurea

Find On: PubMed — Wikipedia — Google

CAS Numbers: 102-07-8 , 2387-23-7 , 7/8/102 , [102-07-8]

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) 3.14 5.69 -9.89 2 3 0 41 212.252 2 ↓
Ref Reference (pH 7) 2.77 3.39 -5.14 2 3 0 45 212.252 3 ↓
Lo Low (pH 4.5-6) 2.77 4.42 -28.21 3 3 1 46 213.26 3 ↓

Vendor Notes

Note Type Comments Provided By
mp 232 MolMall (formerly Molecular Diversity Preservation International)
MP 240 TCI
Melting_Point 240-244? Alfa-Aesar
Melting_Point 240-244° Alfa-Aesar
Mp [°C] 243 - 252 Acros Organics
Boiling_Point 260? dec. Alfa-Aesar
Boiling_Point 260° dec. Alfa-Aesar
BP [°C] 262 Acros Organics
ALOGPS_SOLUBILITY 9.12e-02 g/l DrugBank-experimental
Purity 95% Fluorochem
Purity 98% Fluorochem
Patent Database Links EP0936218; US2007202177 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S13: Keep away from food, drink and animal feedingstuffs. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-1-E Epoxide Hydrolase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.56 Binding ≤ 10μM
P95276-1-B Epoxide Hydrolase (cluster #1 Of 2), Bacterial Bacteria 19 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 390 0.56 Binding ≤ 1μM
P95276_MYCTU P95276 Epoxide Hydrolase, Myctu 19 0.68 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 390 0.56 Binding ≤ 10μM
P95276_MYCTU P95276 Epoxide Hydrolase, Myctu 19 0.68 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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

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