tert-Butyl-[2-hydroxy-2-(4-hydroxy-3-hydroxymethyl-phenyl)-ethyl]-ammonium (salbutamol)

ID: ALA714

Chembl Id: CHEMBL714

Cas Number: 18559-94-9

PubChem CID: 2083

Product Number: S121755

Max Phase: Approved

First Approval: 1981

Molecular Formula: C13H21NO3

Molecular Weight: 239.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Accuneb | Albuterol | Combivent | Duoneb | Etinoline | PROVENTIL-HFA | Salbutamol | Salbutamolum | Ventoline | Volmax | NSC-757417 | SCH 13949W | SCH-13949W | Salbutamol|albuterol|18559-94-9|Proventil|Ventoline|Broncovaleas|dl-Albuterol|dl-Salbutamol|Salbutamolum|Asthalin|Cobutolin|Salbulin|Salbuvent|Saventol|Aerolin|Asmaven|Spreor|Asmol|Ventolin Inhaler|Sultanol|Sultanol N|Ventolin|Proventil HFA|Volmax|Butohaler|Butovent|Dilatamol|Farcolin|Gerivent|Grafalin|Libretin|Novosalmol|Pneumolat|RespoliShow More⌵

Synonyms from Alternative Forms(37): SCH-13949W | Accuneb | Albuterol Sulfate | Proair Hfa | Proventil | Proventil-Hfa | Ventolin | Ventolin Hfa | Ventolin Rotacaps | Volmax | Vospire Er | Salbutamol sulfate | Albuterol sulphate | Buventol | Ecovent | Hexotonal | Loftan | Salamol | Salbumol | Salbutamol (as 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 | Proair digihaler | Proair respiclick

Trade Names(34): Aerolin | Aerolin 400 | Aerolin auto | Airomir | Airsalb | Albuterol | Asmasal clickhaler | Asmasal spacehaler | Asmaven | Asmavent | Cobutolin | Combivent | Combivent udvs | Ipramol steri-neb | Kentamol | Libetist | Maxivent | Proair Hfa | Proventil | Proventil Hfa | Rimasal | Salamol e-breathe | Salapin | Salbulin novolizer | Salbuvent | Salipraneb | Steri-neb salamol | Ventmax sr | Ventodisks | Ventolin | Ventolin cr | Ventolin e-breathe | Ventolin Hfa | Volmax

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

Standard InChI:  InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

Standard InChI Key:  NDAUXUAQIAJITI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA714

   ALBUTEROL

2. Alternative Forms:

   

   ALA714

   ALBUTEROL SULFATE
3. 

   ALA714

   Albuterol hydrochloride
4. 

   ALA714

   ALBUTEROL SULFATE

Molecule Features

Natural Product: Yes

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

Calculated 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: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

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

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