3-(4-(2-methylpropyl))butan-2-one

ID: ALA4101450

Cas Number: 64758-90-3

PubChem CID: 20631112

Max Phase: Preclinical

Molecular Formula: C14H20O

Molecular Weight: 204.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C(C)c1ccc(CC(C)C)cc1

Standard InChI:  InChI=1S/C14H20O/c1-10(2)9-13-5-7-14(8-6-13)11(3)12(4)15/h5-8,10-11H,9H2,1-4H3

Standard InChI Key:  VOYZJYGIHFRNAG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   19.0797  -15.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0797  -15.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7888  -16.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4979  -15.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2070  -16.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2070  -17.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9161  -17.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6293  -17.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3384  -17.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6293  -16.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4979  -17.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7888  -17.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3665  -16.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6574  -15.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3665  -17.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101450

   3-[4-(2-Methylpropyl)phenyl]butan-2-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: 204.31

Molecular Weight (Monoisotopic): 204.1514

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: 0.16

References

1. Lynagh T, Romero-Rojo JL, Lund C, Pless SA..  (2017)  Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.,  60  (19): [PMID:28949138] [10.1021/acs.jmedchem.7b01072]

Source

Source(1):

• Scientific Literature