UCSF

ZINC01656334

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

Popular Name: 4-Methylphenethylamine 4-Methylphenethylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3261-62-9 , 39260-86-1 , 775-00-8 , [3261-62-9]

Download: MOL2 SDF SMILES Flexibase

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) 1.37 3.99 -44.19 3 1 1 28 136.218 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 214 Acros Organics
BP 214° Matrix Scientific
MP 216 - 218 Enamine Building Blocks
MP 216...218 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity 98% Matrix Scientific
Purity 99% Matrix Scientific
Hazard C: Corrosive Acros Organics
H phrase H301: Toxic if swallowed; H314: Causes severe skin burns and eye damage Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R22: Harmful if swallowed.; R34: Causes burns. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4380 0.75 Functional ≤ 10μM
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.76 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 5300 0.74 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 4380 0.75 Functional ≤ 10μM
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 4000 0.76 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 5300 0.74 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
CYP2E1 reactions
G alpha (s) signalling events
Xenobiotics

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