UCSF

ZINC01555546

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 11 Yes

Popular Name: 3-Methylisoquinoline 3-Methylisoquinoline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1125-80-0 , [1125-80-0]

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) 2.49 0.72 -5.5 0 1 0 12 143.189 0 ↓
Lo Low (pH 4.5-6) 2.49 0.78 -28.75 1 1 1 14 144.197 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 251 Acros Organics
BP 251° Oakwood Chemical
mp 62 - 63 MolMall (formerly Molecular Diversity Preservation International)
MP 63 - 65 Enamine Building Blocks
MP 63-65° Oakwood Chemical
MP 63...65 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; 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
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful 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 4800 0.68 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 4797.33449 0.68 ADME/T ≤ 10μM

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