4-Nonyl-phenol

ID: ALA153062

Chembl Id: CHEMBL153062

Cas Number: 104-40-5

PubChem CID: 1752

Product Number: N113250

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-Nonyl-Phenol | 4-Nonylphenol | Nonylphenol | 4-nonylphenol|4-n-Nonylphenol|104-40-5|p-Nonylphenol|para-Nonylphenol|4-nonyl phenol|Phenol, 4-nonyl-|p-n-Nonylphenol|Phenol, p-nonyl-|para Nonyl phenol|p -n -Nonylphenol|4-Nonyl-Phenol|4-Nonyl Phenol-13C6|4-n-Nonyl phenol|DTXSID5033836|CHEBI:34440|4-Nonylphenol-2,3,5,6-d4|MFCD00002396|68081-86-7|4-N-NONYLPHENOL-2,3,5,6-D4,OD|4-NP|DTXCID001857|4-tert-nonylphenol|CAS-104-40-5|CCRIS 1251|HSDB 5359|EINECS 203-199-4|UNII-I03GBV4WEL|BRN 2047450|nonyl-pheShow More⌵

Canonical SMILES:  CCCCCCCCCc1ccc(O)cc1

Standard InChI:  InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

Standard InChI Key:  IGFHQQFPSIBGKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA153062

   4-NONYLPHENOL

Molecule Features

Natural Product: Yes

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: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 4.69

#Rotatable Bonds: 8

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: 10.31

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: 0.50

References

1. Sharma V, Duffel MW..  (2002)  Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling.,  45  (25): [PMID:12459019] [10.1021/jm010481c]

2. Lill MA, Winiger F, Vedani A, Ernst B..  (2005)  Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals.,  48  (18): [PMID:16134935] [10.1021/jm050403f]

3. Selassie CD, Kapur S, Verma RP, Rosario M..  (2005)  Cellular apoptosis and cytotoxicity of phenolic compounds: a quantitative structure-activity relationship study.,  48  (23): [PMID:16279782] [10.1021/jm050567w]

4. Cherkasov A, Ban F, Santos-Filho O, Thorsteinson N, Fallahi M, Hammond GL..  (2008)  An updated steroid benchmark set and its application in the discovery of novel nanomolar ligands of sex hormone-binding globulin.,  51  (7): [PMID:18330978] [10.1021/jm7011485]

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

8. PubChem BioAssay data set, 

9. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

10. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

11. PubChem BioAssay data set, 

12. PubChem BioAssay data set, 

13. DrugMatrix,  [10.6019/CHEMBL3885881]

14. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

15. Peterková L, Kmoníčková E, Ruml T, Rimpelová S..  (2020)  Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective.,  63  (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix