Pseudoionone

ID: ALA4469540

Cas Number: 141-10-6

PubChem CID: 1757003

Product Number: P344276, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H20O

Molecular Weight: 192.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)/C=C/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+

Standard InChI Key:  JXJIQCXXJGRKRJ-KOOBJXAQSA-N

Molfile:  

 
     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
   26.1831  -23.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8909  -24.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5990  -23.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3112  -24.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0192  -23.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7273  -24.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4354  -23.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1476  -24.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8556  -23.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5637  -24.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2718  -23.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5637  -24.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7273  -24.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8909  -24.9031    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
  9 10  2  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
  2 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469540

   Pseudoionone

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: 192.30

Molecular Weight (Monoisotopic): 192.1514

AlogP: 3.82

#Rotatable Bonds: 5

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: 3.68

CX LogD: 3.68

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.37

Np Likeness Score: 2.54

References

1.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(1):

• Patent Bioactivity Data