4-Naphthalen-2-yl-phenol

ID: ALA194772

Chembl Id: CHEMBL194772

Cas Number: 6336-82-9

PubChem CID: 236868

Max Phase: Preclinical

Molecular Formula: C16H12O

Molecular Weight: 220.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-39892 | 4-(naphthalen-2-yl)phenol|6336-82-9|4-naphthalen-2-ylphenol|4-(2-Naphthyl)phenol|4-Naphthalen-2-yl-phenol|NSC-39892|CHEMBL194772|2-(4-HYDROXYPHENYL)NAPHTHALENE|NSC39892|Phenol, P-2-naphthyl-|YVS55A8NMM|4-(2-Naphthalenyl)phenol|SCHEMBL234529|Phenol, 4-(2-naphthalenyl)-|DTXSID70284931|NIRHUNSXEDESLN-UHFFFAOYSA-N|AMY15205|BDBM50168385|AKOS016007751|PD182287|A868162

Canonical SMILES:  Oc1ccc(-c2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C16H12O/c17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,17H

Standard InChI Key:  NIRHUNSXEDESLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA194772

   4-(Naphthalen-2-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: 220.27

Molecular Weight (Monoisotopic): 220.0888

AlogP: 4.21

#Rotatable Bonds: 1

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: 9.88

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 0.07

References

1. Mewshaw RE, Edsall RJ, Yang C, Manas ES, Xu ZB, Henderson RA, Keith JC, Harris HA..  (2005)  ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity.,  48  (12): [PMID:15943471] [10.1021/jm058173s]

2. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J..  (2011)  Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening.,  21  (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]

Source

Source(1):

• Scientific Literature