1-(furan-2-ylamino)ethanol

ID: ALA2262084

PubChem CID: 76312178

Max Phase: Preclinical

Molecular Formula: C6H9NO2

Molecular Weight: 127.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)Nc1ccco1

Standard InChI:  InChI=1S/C6H9NO2/c1-5(8)7-6-3-2-4-9-6/h2-5,7-8H,1H3

Standard InChI Key:  XDPRLOWTVYRWDO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4750  -24.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895  -23.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -24.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895  -22.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -25.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357  -25.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908  -26.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169  -26.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696  -25.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262084

   1-(Furan-2-ylamino) ethanol

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: 127.14

Molecular Weight (Monoisotopic): 127.0633

AlogP: 1.03

#Rotatable Bonds: 2

Polar Surface Area: 45.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.58

Np Likeness Score: -0.66

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature