8-methoxy naphthalen-1-ol

ID: ALA5220642

Cas Number: 3588-75-8

PubChem CID: 10866824

Max Phase: Preclinical

Molecular Formula: C11H10O2

Molecular Weight: 174.20

Names and Identifiers

Canonical SMILES:  COc1cccc2cccc(O)c12

Standard InChI:  InChI=1S/C11H10O2/c1-13-10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7,12H,1H3

Standard InChI Key:  NMLPABRPTHFKMQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.4280   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5220642

   8-Methoxynaphthalene-1-ol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 174.20

Molecular Weight (Monoisotopic): 174.0681

AlogP: 2.55

#Rotatable Bonds: 1

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: 0.66

References

1. Kim J, Ko H, Hur JS, An S, Lee JW, Deyrup ST, Noh M, Shim SH..  (2022)  Discovery of Pan-peroxisome Proliferator-Activated Receptor Modulators from an Endolichenic Fungus, Daldinia childiae.,  85  (12.0): [PMID:36475432] [10.1021/acs.jnatprod.2c00791]

Source

Source(1):

• Scientific Literature