5-hydroxy-2-(methylthiomethyl)-4H-pyran-4-one

ID: ALA4751526

PubChem CID: 85665542

Max Phase: Preclinical

Molecular Formula: C7H8O3S

Molecular Weight: 172.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCc1cc(=O)c(O)co1

Standard InChI:  InChI=1S/C7H8O3S/c1-11-4-5-2-6(8)7(9)3-10-5/h2-3,9H,4H2,1H3

Standard InChI Key:  LYWOMZONLUGEPF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.7071    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751526

   5-Hydroxy-2-(methylsulfanylmethyl)pyran-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 172.20

Molecular Weight (Monoisotopic): 172.0194

AlogP: 1.21

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.57

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.73

Np Likeness Score: 0.24

References

1. Roulier B,Pérès B,Haudecoeur R.  (2020)  Advances in the Design of Genuine Human Tyrosinase Inhibitors for Targeting Melanogenesis and Related Pigmentations.,  63  (22.0): [PMID:32787103] [10.1021/acs.jmedchem.0c00994]

Source

Source(1):

• Scientific Literature