2-Propynyl naphtalene

ID: ALA1908224

PubChem CID: 12188870

Max Phase: Preclinical

Molecular Formula: C13H10

Molecular Weight: 166.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Propynyl Naphtalene | 2-Propynyl Naphtalene|CHEMBL1908224

Canonical SMILES:  CC#Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C13H10/c1-2-5-11-8-9-12-6-3-4-7-13(12)10-11/h3-4,6-10H,1H3

Standard InChI Key:  ZGOSSPHYGCSKIJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.9482   16.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   15.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   14.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   15.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   14.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   15.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   16.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   16.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   16.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   17.1188    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  7  1  0
  5  6  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908224

   2-Propynyl Naphtalene

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: 166.22

Molecular Weight (Monoisotopic): 166.0783

AlogP: 3.21

#Rotatable Bonds: ┄

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: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: 0.21

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