UCSF

ZINC04292977

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 11 Yes

Popular Name: 1-Naphthol 1-Naphthol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 529-35-1 , 602-09-5 , 90-15-3

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) 2.88 3.98 -5.13 1 1 0 20 144.173 0 ↓

Vendor Notes

Note Type Comments Provided By
BP 147 / 15 TCI
BP [°C] 278 - 280 Acros Organics
Boiling_Point 278-280? Alfa-Aesar
Boiling_Point 278-280° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks
MP 94-96° Oakwood Chemical
purity 95 Enamine Building Blocks
MP 95 - 96 Enamine Building Blocks
Mp [°C] 95 - 97 Acros Organics
Purity 95% Fluorochem
Melting_Point 95-97? Alfa-Aesar
Melting_Point 95-97° Alfa-Aesar
MP 95...96 Enamine Building Blocks
MP 96 TCI
MP 97 TCI
UniProt Database Links APO1_AGRAE; APO1_COPRA; PMAT1_ARATH; PMAT2_ARATH; ST1B1_BOVIN; ST1B1_CANFA; ST1B1_HUMAN; ST1E1_HUMAN; UD11_HUMAN; UD16_MOUSE; UD16_RABIT; UD2B4_HUMAN; UD2B9_MACFA; UDB19_MACFA; UGAT_BELPE ChEBI
Patent Database Links EP0937713; EP0962452; EP1650200; EP1762218; EP1820487; EP1820488; EP1980296; US2001004779; US2002102224; US2002144357; US2002144358; US2002157192; US2002166181; US2003056303; US2003070241; US2003083525; US2003110578; US2003121110; US2003131422; US20031404 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H318: Causes serious eye damage; H312: Harmful in contact with skin 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; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if presen Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed.; R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID WO1995026347A1 IBM Patent Data
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 3600 0.69 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
PGH2-2-E Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
CP1A2-2-E Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.70 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 3600 0.69 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 2000 0.73 Binding ≤ 10μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 2000 0.73 Binding ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3200 0.70 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
COX reactions
Methylation
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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