(R)-4-(2',4'-Dihydroxyphenyl)-but-2-ol

ID: ALA3618459

PubChem CID: 122191011

Max Phase: Preclinical

Molecular Formula: C10H14O3

Molecular Weight: 182.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](O)CCc1ccc(O)cc1O

Standard InChI:  InChI=1S/C10H14O3/c1-7(11)2-3-8-4-5-9(12)6-10(8)13/h4-7,11-13H,2-3H2,1H3/t7-/m1/s1

Standard InChI Key:  ZNZTZXRPMRRQPX-SSDOTTSWSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -6.2387   -0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  1  1  1
  7 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3618459

   ---

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: 182.22

Molecular Weight (Monoisotopic): 182.0943

AlogP: 1.41

#Rotatable Bonds: 3

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: 1.42

References

1. Iwadate T, Nihei K..  (2015)  Rhododendrol glycosides as stereospecific tyrosinase inhibitors.,  23  (20): [PMID:26386819] [10.1016/j.bmc.2015.09.014]

Source

Source(1):

• Scientific Literature