1-(4-hydroxy-2-methylphenyl)propan-1-one

ID: ALA1669287

Cas Number: 2887-55-0

PubChem CID: 19895386

Max Phase: Preclinical

Molecular Formula: C10H12O2

Molecular Weight: 164.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)c1ccc(O)cc1C

Standard InChI:  InChI=1S/C10H12O2/c1-3-10(12)9-5-4-8(11)6-7(9)2/h4-6,11H,3H2,1-2H3

Standard InChI Key:  TXYWGKPTJLYTSI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.4459   -9.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -9.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -8.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -8.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -8.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -9.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169   -9.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -8.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -7.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  2  0
  7  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  5 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1669287

   1-(4-Hydroxy-2-methylphenyl)propan-1-one

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: 164.20

Molecular Weight (Monoisotopic): 164.0837

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.90

CX Basic pKa: ┄

CX LogP: 2.44

CX LogD: 2.32

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: 0.16

References

1. Bryant ZE, Janser RF, Jabarkhail M, Candelaria-Lyons MS, Romero BB, Van slambrouck S, Steelant WF, Janser I..  (2011)  Inhibitory effects of ethacrynic acid analogues lacking the α,β-unsaturated carbonyl unit and para-acylated phenols on human cancer cells.,  21  (3): [PMID:21227691] [10.1016/j.bmcl.2010.12.074]

Source

Source(1):

• Scientific Literature