UCSF

ZINC03881680

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) 3.03 8.23 -43.02 2 3 1 38 295.406 3
Lo Low (pH 4.5-6) 3.03 8.66 -91.1 3 3 2 39 296.414 3

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.055 Bitter DB
Melting_Point 253-258? Alfa-Aesar
Melting_Point 253-258° Alfa-Aesar
Mp [°C] 255 - 265 Acros Organics
Purity 95% Fluorochem
Patent Database Links EP0899261; EP1057824; EP1184380; EP1489070; EP1533300; EP1808173; EP1815846; EP1829527; EP1829528; US2005059648; US2005065213; US2005070522; US2005075338; US2005137246; WO2005030713; WO2006031770 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H317: May cause an allergic skin reaction Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R43: May cause sensitisation by skin contact. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.37 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 51 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 220 0.42 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1800 0.37 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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