6-Phenyl-2-hexyne

ID: ALA1908223

Cas Number: 34298-75-4

PubChem CID: 3251198

Product Number: P349571, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H14

Molecular Weight: 158.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#CCCCc1ccccc1

Standard InChI:  InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,4,6,9H2,1H3

Standard InChI Key:  BYQGPSNMZZGRQP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.2411   17.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   17.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   16.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   15.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   16.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   17.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   17.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   17.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   17.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   17.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   16.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   16.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908223

   6-Phenyl-2-hexyne

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: 158.24

Molecular Weight (Monoisotopic): 158.1096

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.47

Np Likeness Score: 0.41

References

1. Fontana E, Dansette PM, Poli SM..  (2005)  Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.,  6  (1): [PMID:16248836] [10.2174/138920005774330639]

Source

Source(1):

• Scientific Literature