UCSF

ZINC01666853

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 Yes

Popular Name: 2-Methylnaphthalene 2-Methylnaphthalene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 91-57-6 , [91-57-6]

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) 3.57 7.42 -3.56 0 0 0 0 142.201 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 241 - 242 Acros Organics
Boiling_Point 241-243? Alfa-Aesar
Boiling_Point 241-243° Alfa-Aesar
Melting_Point 31-35? Alfa-Aesar
Melting_Point 31-35° Alfa-Aesar
Mp [°C] 32 - 36 Acros Organics
MP 34 - 36 Enamine Building Blocks
MP 34...36 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Patent Database Links EP1188733 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H411: Toxic to aquatic life with long lasting effects 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; P273: Avoid release to the environment; 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 pr 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.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S29: Do not empty into drains.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid release to the environment. Refer to special instructions Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.66 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 2400 0.72 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 6998.41996 0.66 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 2398.83292 0.72 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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

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