1-butyl-5-hydroxy-2-methylpyridin-4(1H)-one

ID: ALA4777553

PubChem CID: 22367253

Max Phase: Preclinical

Molecular Formula: C10H15NO2

Molecular Weight: 181.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(O)c(=O)cc1C

Standard InChI:  InChI=1S/C10H15NO2/c1-3-4-5-11-7-10(13)9(12)6-8(11)2/h6-7,13H,3-5H2,1-2H3

Standard InChI Key:  USDFBHJRCBEADH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3536    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -0.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.5304    0.0000 O   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
  2  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  2  0
  5 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777553

   1-Butyl-5-hydroxy-2-methylpyridin-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: 181.24

Molecular Weight (Monoisotopic): 181.1103

AlogP: 1.66

#Rotatable Bonds: 3

Polar Surface Area: 42.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.10

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.77

Np Likeness Score: -0.47

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