4-(1,2,3,6-Tetrahydro-pyridin-4-yl)-phenol

ID: ALA108787

PubChem CID: 600334

Max Phase: Preclinical

Molecular Formula: C11H13NO

Molecular Weight: 175.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(C2=CCNCC2)cc1

Standard InChI:  InChI=1S/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2

Standard InChI Key:  KNEGDCIGZXOTBG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0500   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 13  1  0
  4  1  2  0
  5  2  2  0
  6  2  1  0
  7  8  1  0
  8  6  2  0
  9  5  1  0
 10  4  1  0
 11  7  1  0
 12  1  1  0
 13 12  1  0
  3 10  1  0
  7  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA108787

   4-(1,2,3,6-Tetrahydropyridin-4-yl)phenol

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: 175.23

Molecular Weight (Monoisotopic): 175.0997

AlogP: 1.77

#Rotatable Bonds: 1

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: 9.89

CX LogP: 0.91

CX LogD: -0.48

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: 0.78

References

1. Gessner W, Brossi A, Shen R, Abell CW..  (1985)  Synthesis and dihydropteridine reductase inhibitory effects of potential metabolites of the neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine.,  28  (3): [PMID:3871859] [10.1021/jm00381a009]

Source

Source(1):

• Scientific Literature