3-Methyl-phenol

ID: ALA298312

Chembl Id: CHEMBL298312

Cas Number: 108-39-4

PubChem CID: 342

Product Number: C196887

Max Phase: Unknown

Molecular Formula: C7H8O

Molecular Weight: 108.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Metacresol | m-cresol|3-methylphenol|108-39-4|Metacresol|Phenol, 3-methyl-|meta-cresol|3-cresol|3-hydroxytoluene|m-methylphenol|m-kresol|m-cresylic acid|1-hydroxy-3-methylbenzene|m-oxytoluene|m-toluol|m-Hydroxytoluene|meta-cresylic acid|1-Methyl-3-hydroxybenzene|Cresol, m-|FEMA No. 3530|hydroxy-3-methylbenzene|CRESOL, META|m-cresylic|m-Cresole|3-methyl-1-hydroxybenzene|NSC 8768|GGO4Y809LO|CHEMBL298312|DTXSID6024200|CHEBI:17231|NSC-8768|m-Cresol, 99%|TOLUENE,3-HYDROXY (META-CRESOL)|Franklin CresShow More⌵

Canonical SMILES:  Cc1cccc(O)c1

Standard InChI:  InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

Standard InChI Key:  RLSSMJSEOOYNOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA298312

   METACRESOL

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 108.14

Molecular Weight (Monoisotopic): 108.0575

AlogP: 1.70

#Rotatable Bonds: ┄

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: 10.13

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.54

Np Likeness Score: 0.12

References

1. Wilson LY, Famini GR..  (1991)  Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.,  34  (5): [PMID:2033592] [10.1021/jm00109a021]

2. Yasuda Y, Tochikubo K, Hachisuka Y, Tomida H, Ikeda K..  (1982)  Quantitative structure-inhibitory activity relationships of phenols and fatty acids for Bacillus subtilis spore germination.,  25  (3): [PMID:6802973] [10.1021/jm00345a016]

3. Ghose AK, Crippen GM..  (1985)  Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.,  28  (3): [PMID:3882967] [10.1021/jm00381a013]

4. Cardozo MG, Iimura Y, Sugimoto H, Yamanishi Y, Hopfinger AJ..  (1992)  QSAR analyses of the substituted indanone and benzylpiperidine rings of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase.,  35  (3): [PMID:1738151] [10.1021/jm00081a022]

5. Caron G, Ermondi G..  (2005)  Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).,  48  (9): [PMID:15857133] [10.1021/jm048980b]

6. 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]

7. 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]

8. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

9. Lorimer SD, Perry NB, Tangney RS..  (1993)  An antifungal bibenzyl from the New Zealand liverwort, Plagiochila stephensoniana. Bioactivity-directed isolation, synthesis, and analysis.,  56  (9): [PMID:8254344] [10.1021/np50099a002]

10. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]

11. PubChem BioAssay data set, 

12. PubChem BioAssay data set, 

13. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

14. PubChem BioAssay data set, 

15. PubChem BioAssay data set, 

16. PubChem BioAssay data set, 

17. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]

18. Kubinyi H..  (1976)  Quantitative structure-activity relationships. 2. A mixed approach, based on Hansch and Free-Wilson Analysis.,  19  (5): [PMID:818381] [10.1021/jm00227a004]

19. Malak LG, Ibrahim MA, Bishay DW, Abdel-baky AM, Moharram AM, Tekwani B, Cutler SJ, Ross SA..  (2014)  Antileishmanial metabolites from Geosmithia langdonii.,  77  (9): [PMID:25084548] [10.1021/np5000473]

20. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson.  (2020)  Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2,  [10.1101/2020.04.21.054387]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• SARS-CoV-2 Screening Data 2020-21