ID: ALA327122

Max Phase: Phase

Molecular Formula: C11H17NO2

Molecular Weight: 195.26

Molecule Type: Small molecule

Representations

Synonyms (1): Metaterol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)NCC(O)c1cccc(O)c1

Standard InChI:  InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3

Standard InChI Key:  LVISWIXSNZQRHA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 195.26

Molecular Weight (Monoisotopic): 195.1259

AlogP: 1.42

#Rotatable Bonds: 4

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 9.87

CX LogP: 0.57

CX LogD: -0.71

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: 0.12

References

1. Donné-Op den Kelder GM, Bultsma T, Timmerman H, Rademaker B..  (1988)  Mapping of the beta 2-adrenoceptor on Chang liver cells. Differences between high- and low-affinity receptor states.,  31  (6): [PMID:2836587] [10.1021/jm00401a004]

2. IJzerman AP, Aué GH, Bultsma T, Linschoten MR, Timmerman H..  (1985)  Quantitative evaluation of the beta 2-adrenoceptor affinity of phenoxypropanolamines and phenylethanolamines.,  28  (9): [PMID:2993621] [10.1021/jm00147a037]

3. Barlow JJ, Main BG, Snow HM..  (1981)  Beta-adrenoceptor stimulant properties of amidoalkylamino-substituted 1-aryl-2-ethanols and 1-(aryloxy)-2-propanols.,  24  (3): [PMID:6115058] [10.1021/jm00135a015]

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

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names