ID: ALA2401842

Max Phase: Preclinical

Molecular Formula: C11H17NO2

Molecular Weight: 195.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(O)c(C)c1OC[C@H](C)N

Standard InChI:  InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m0/s1

Standard InChI Key:  LBHCZYGJQAXJSW-QMMMGPOBSA-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: 1.74

#Rotatable Bonds: 3

Polar Surface Area: 55.48

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.38

CX Basic pKa: 9.45

CX LogP: 1.87

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: 0.28

References

1. Catalano A, Budriesi R, Bruno C, Di Mola A, Defrenza I, Cavalluzzi MM, Micucci M, Carocci A, Franchini C, Lentini G..  (2013)  Searching for new antiarrhythmic agents: evaluation of meta-hydroxymexiletine enantiomers.,  65  [PMID:23777871] [10.1016/j.ejmech.2013.05.008]

Source

Source(1):

• Scientific Literature