Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E08HTI)
DIG Name	Metacresol
Synonyms	Click to Show/Hide the Synonyms of This DIG m-cresol; 3-methylphenol; Metacresol; 108-39-4; Phenol, 3-methyl-; meta-cresol; 3-cresol; 3-hydroxytoluene; m-methylphenol; m-kresol; m-oxytoluene; m-cresylic acid; m-toluol; 1-hydroxy-3-methylbenzene; m-Hydroxytoluene; meta-cresylic acid; hydroxy-3-methylbenzene; CRESOL, META; m-cresylic; m-Cresole; 3-methyl-1-hydroxybenzene; UNII-GGO4Y809LO; NSC 8768; m-Cresol, 99%; GGO4Y809LO; CHEMBL298312; CHEBI:17231; MFCD00002302; TOLUENE,3-HYDROXY (META-CRESOL); DSSTox_CID_4200; Franklin Cresolis; DSSTox_RID_77325; DSSTox_GSID_24200; Metacresol (3-Methylphenol); CRS; m-Kresol [German]; Rover's Dog Shampoo; Caswell No. 261A; meta cresol; 3-methyl phenol; 1-Methyl-3-hydroxybenzene; Cresol, m-isomer; CAS-108-39-4; CCRIS 645; Cresol, m-; FEMA No. 3530; HSDB 1815; Metacresol [USP:BAN]; EINECS 203-577-9; EPA Pesticide Chemical Code 022102; 3methylphenol; AI3-00136; 3-methyl-phenol; Cresol,m-; m-Cresol;; Celcure Dry Mix (chemicals for wood preserving); Metacresol (USP); ACMC-1BYYH; bmse000350; EC 203-577-9; WLN: QR C1; SCHEMBL10736; m-Cresol, analytical standard; m-Cresol, >=98%, FG; SCHEMBL7410931; DTXSID6024200; m-Cresol, for synthesis, 99%; m-Cresol, reagent grade, 97%; NSC8768; m-Cresol, Ph.Eur., 99.5%; ZINC897141; 3-Methylphenol, analytical standard; NSC-8768; Tox21_201941; Tox21_302645; ANW-15937; BDBM50008548; SBB060101; STL185666; AKOS000119006; AM62795; CCG-230271; DB01776; MCULE-6836106503; NCGC00159366-02; NCGC00159366-03; NCGC00159366-04; NCGC00159366-05; NCGC00159366-06; NCGC00256824-01; NCGC00259490-01; AC-14350; m-Cresol, SAJ first grade, >=97.0%; 3-Methylphenol 100 microg/mL in Methanol; FT-0628174; m-Cresol [UN2076] [Poison, Corrosive]; ST51046341; 3863-EP2270114A1; 3863-EP2298750A1; C01467; D04951; 28671-EP2314579A1; A801870; Q312240; J-002137; J-521679; F0001-0167; Z955123620; UNII-3JYG22FD73 component RLSSMJSEOOYNOY-UHFFFAOYSA-N; UNII-GF3CGH8D7Z component RLSSMJSEOOYNOY-UHFFFAOYSA-N; Metacresol, United States Pharmacopeia (USP) Reference Standard
DIG Function	Antimicrobial preservative
PubChem CID	342
Formula	C7H8O
Canonical SMILES	CC1=CC(=CC=C1)O
InChI	1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKey	RLSSMJSEOOYNOY-UHFFFAOYSA-N
	Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure	<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=342"></iframe>
Structure	3D MOL		2D MOL
Physicochemical Properties	Molecular Weight	108.14	Topological Polar Surface Area	20.2
	XlogP	2	Complexity	70.8
	Heavy Atom Count	8	Rotatable Bond Count	0
	Hydrogen Bond Donor Count	1	Hydrogen Bond Acceptor Count	1

Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
Cell line (CELL)
DBT Name: Lung cancer A-549 cells (A-549)		Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Biological Activity	IC50 = 37000 nM (estimated based on the structural similarity with CHEMBL4470418 )		[1]
Structural Similarity	Tanimoto coefficient = 0.941860465
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0023
DBT Name: Carcinoma MDA-MB-231 cells (MDA-MB-231)		Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Biological Activity	IC50 = 27000 nM (estimated based on the structural similarity with CHEMBL4470418 )		[1]
Structural Similarity	Tanimoto coefficient = 0.941860465
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0062

References
1	Isolation and Characterization of Anaephenes A-C, Alkylphenols from a Filamentous Cyanobacterium ( Hormoscilla sp., Oscillatoriales). J Nat Prod. 2018 Dec 28; 81(12):2716-2721.

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