2-Hydroxymethyl-6-n-pent-1-yl-naphthalene

ID: ALA4548213

PubChem CID: 68029345

Max Phase: Preclinical

Molecular Formula: C16H20O

Molecular Weight: 228.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc2cc(CO)ccc2c1

Standard InChI:  InChI=1S/C16H20O/c1-2-3-4-5-13-6-8-16-11-14(12-17)7-9-15(16)10-13/h6-11,17H,2-5,12H2,1H3

Standard InChI Key:  ZISZDKAICJKBRX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.8153  -12.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8142  -13.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222  -13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5204  -12.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2291  -12.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2298  -13.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9384  -13.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6466  -13.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419  -12.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328  -12.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3471  -12.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1048  -13.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3974  -13.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0573  -12.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7625  -12.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4727  -12.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1779  -12.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 12 13  1  0
  2 12  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548213

   (6-Pentylnaphthalen-2-yl)methanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 228.33

Molecular Weight (Monoisotopic): 228.1514

AlogP: 4.06

#Rotatable Bonds: 5

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: 0.45

References

1. Irvine MW, Fang G, Sapkota K, Burnell ES, Volianskis A, Costa BM, Culley G, Collingridge GL, Monaghan DT, Jane DE..  (2019)  Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid.,  164  [PMID:30622023] [10.1016/j.ejmech.2018.12.054]

Source

Source(1):

• Scientific Literature