2-Methyl-2-(3-pentadecylphenoxy)Propanoic Acid

ID: ALA5187974

Chembl Id: CHEMBL5187974

Cas Number: 111396-81-7

PubChem CID: 3066832

Max Phase: Preclinical

Molecular Formula: C25H42O3

Molecular Weight: 390.61

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1

Standard InChI:  InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)

Standard InChI Key:  SQSAOEAQCNWNBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187974

   Propanoic acid, 2-methyl-2-(3-pentadecylphenoxy)-

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: 390.61

Molecular Weight (Monoisotopic): 390.3134

AlogP: 7.56

#Rotatable Bonds: 17

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa: ┄

CX LogP: 9.03

CX LogD: 5.84

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: 0.03

References

1. Sahin C, Magomedova L, Ferreira TAM, Liu J, Tiefenbach J, Alves PS, Queiroz FJG, Oliveira AS, Bhattacharyya M, Grouleff J, Nogueira PCN, Silveira ER, Moreira DC, Leite JRSA, Brand GD, Uehling D, Poda G, Krause H, Cummins CL, Romeiro LAS..  (2022)  Phenolic Lipids Derived from Cashew Nut Shell Liquid to Treat Metabolic Diseases.,  65  (3.0): [PMID:35089724] [10.1021/acs.jmedchem.1c01542]

Source

Source(1):

• Scientific Literature