(S)-1-[2-((R)-1-Hydroxy-ethyl)-phenoxy]-propan-2-ol

ID: ALA349429

PubChem CID: 44380076

Max Phase: Preclinical

Molecular Formula: C11H16O3

Molecular Weight: 196.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](O)COc1ccccc1[C@@H](C)O

Standard InChI:  InChI=1S/C11H16O3/c1-8(12)7-14-11-6-4-3-5-10(11)9(2)13/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+/m0/s1

Standard InChI Key:  JORRCOAZDNYPNS-DTWKUNHWSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.7125   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  3  1  0
  4  6  1  6
  7  1  2  0
  9  8  1  1
  9  5  1  0
 10  2  2  0
 11  4  1  0
 12  9  1  0
 13  7  1  0
 14 13  2  0
  9 15  1  6
  4 16  1  1
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA349429

   (2S)-1-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol

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

Calculated Properties

Molecular Weight: 196.25

Molecular Weight (Monoisotopic): 196.1099

AlogP: 1.50

#Rotatable Bonds: 4

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: 0.02

References

1. Chiba P, Rebitzer S, Richter E, Hitzler M, Ecker G..  (1998)  Synthesis and pharmacological activity of the stereoisomers of GP-88, a propafenone-type modulator of multidrug resistance.,  8  (7): [PMID:9871549] [10.1016/s0960-894x(98)00115-2]

Source

Source(1):

• Scientific Literature