ID: ALA1441059

Max Phase: Approved

First Approval: 1982

Molecular Formula: C26H44N2O10S

Molecular Weight: 239.31

Molecule Type: Small molecule

Representations

Synonyms (25): Albuterol sulfate | Albuterol sulphate | Buventol | Ecovent | Hexotonal | Loftan | Salamol | Salbumol | Salbutamol (as sulfate) | Salbutamol sulfate | Salbutamol sulphate | Salbutamoli sulfas | Sch 13949w sulphate | Sch-13949w sulphate | Sulbutamol (as sulphate) | Sultanol | Torpex | Venetlin | Ventilastin | Vospire | NSC-289928 | R03AC02 | R03CC02 | SCH 13949W SULFATE | SCH-13949W SULFATE
Synonyms from Alternative Forms(25):

Trade Names(12): Accuneb | Albuterol sulfate | Proair digihaler | Proair hfa | Proair respiclick | Proventil | Proventil-hfa | Ventolin | Ventolin hfa | Ventolin rotacaps | Volmax | Vospire er

Canonical SMILES:  CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O

Standard InChI:  InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)

Standard InChI Key:  BNPSSFBOAGDEEL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: Yes

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: Yes

First In Class: No

Black Box: Yes

Chirality: No

Availability: Yes

Prodrug: No

Properties

Molecular Weight: 239.31

Molecular Weight (Monoisotopic): 239.1521

AlogP: 1.31

#Rotatable Bonds: 4

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa: 9.40

CX LogP: 0.34

CX LogD: -1.32

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 0.56

References

1. PubChem BioAssay data set, 

2. Unpublished dataset, 

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. Unpublished dataset, 

5. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH (USA) - Clinical Collection,  [10.6019/CHEMBL4513141]

Source

Source(5):

• PubChem BioAssays
• Clinical Candidates
• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• USP Dictionary of USAN and International Drug Names
• CO-ADD antimicrobial screening data