3-Pyridin-3-yl-phenol hydrochloride

ID: ALA554815

PubChem CID: 45264245

Max Phase: Preclinical

Molecular Formula: C11H10ClNO

Molecular Weight: 171.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Oc1cccc(-c2cccnc2)c1

Standard InChI:  InChI=1S/C11H9NO.ClH/c13-11-5-1-3-9(7-11)10-4-2-6-12-8-10;/h1-8,13H;1H

Standard InChI Key:  YXARBZQTPFUZGQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.5583    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  2  9  2  0
  9 10  1  0
  4 11  1  0
  5 12  2  0
  6 13  1  0
 10 13  2  0
 11 14  2  0
 12 14  1  0
M  END

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: 171.20

Molecular Weight (Monoisotopic): 171.0684

AlogP: 2.45

#Rotatable Bonds: 1

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: 4.71

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -0.37

References

1. Hacksell U, Arvidsson LE, Svensson U, Nilsson JL, Sanchez D, Wikström H, Lindberg P, Hjorth S, Carlsson A..  (1981)  3-Phenylpiperidines. Central dopamine-autoreceptor stimulating activity.,  24  (12): [PMID:6796690] [10.1021/jm00144a021]

Source

Source(1):

• Scientific Literature