2-anilino-4,6-di(tert-butyl)phenol

ID: ALA384691

Chembl Id: CHEMBL384691

Cas Number: 94876-25-2

PubChem CID: 626675

Max Phase: Preclinical

Molecular Formula: C20H27NO

Molecular Weight: 297.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(Nc2ccccc2)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C20H27NO/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15/h7-13,21-22H,1-6H3

Standard InChI Key:  KFQVMAWFWXYDFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA384691

   Butaminophen

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: 297.44

Molecular Weight (Monoisotopic): 297.2093

AlogP: 5.73

#Rotatable Bonds: 2

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.72

CX Basic pKa: 1.48

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.57

References

1. Loginova NV, Koval'chuk TV, Zheldakova RA, Osipovich NP, Sorokin VL, Polozov GI, Ksendzova GA, Glushonok GK, Chernyavskaya AA, Shadyro OI..  (2006)  Synthesis and biological evaluation of copper (II) complexes of sterically hindered o-aminophenol derivatives as antimicrobial agents.,  16  (20): [PMID:16890430] [10.1016/j.bmcl.2006.07.065]

2. Shadyro O, Ksendzova G, Polozov G, Sorokin V, Boreko E, Savinova O, Dubovik B, Bizunok N..  (2008)  Synthesis and study of antiviral and anti-radical properties of aminophenol derivatives.,  18  (7): [PMID:18334296] [10.1016/j.bmcl.2008.02.055]

Source

Source(1):

• Scientific Literature