1-Methylhistamine

Details

• Internal ID: 985cbd24-80b4-4362-9c8c-40a6d687bf03
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > 2-arylethylamines
• IUPAC Name: 2-(1-methylimidazol-4-yl)ethanamine
• InChI: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
• InChI Key: FHQDWPCFSJMNCT-UHFFFAOYSA-N
• Popularity: 378 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁N₃
• Molecular Weight: 125.17 g/mol
• Exact Mass: 125.095297364 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 501-75-7
• Tele-methylhistamine
• 2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine
• N1-Methylhistamine
• N-Telle-methylhistamine
• 2-(1-methyl-1H-imidazol-4-yl)ethanamine
• 1-Methyl-1H-imidazole-4-ethanamine
• 2-(1-methylimidazol-4-yl)ethanamine
• 1H-Imidazole-4-ethanamine, 1-methyl-
• Ntau-Methylhistamine
• N-tele-Methylhistamine
• 1-Methyl-4-histamine
• NSC 66736
• Imidazole, 4-(2-aminoethyl)-1-methyl-
• CHEBI:29009
• N(tele)-methylhistamine
• 1-Methyl-4-(2-aminoethyl)imidazole
• KCB81T4EOF
• 2-(1-Methyl-1H-imidazol-4-yl)ethylamine
• 1H-IMIDAZOLE, 4-(1-AMINOETHYL)-1-METHYL-
• NSC-66736
• 1-Methyl-4-(.beta.-aminoethyl)imidazole
• N(sup 1)-Methylhistamine
• N-[3H]methylhistamine
• 1-methyl-4-(b-aminoethyl)imidazole
• 4-(1-aminoethyl)-1-methyl-1H-imidazole
• UNII-KCB81T4EOF
• 1-Methyl-4-(beta-aminoethyl)imidazole
• BRN 0110757
• NT-methylhistamine
• 4-(2-Aminoethyl)-1-methylimidazole
• N(1)-methylhistamine
• Histamine, 1-methyl-
• N.tau.-Methylhistamine
• N( 1)-Methylhistamine
• Lopac-M-4910
• CHEMBL507
• Lopac0_000757
• 5-25-09-00527 (Beilstein Handbook Reference)
• SCHEMBL196356
• GTPL1241
• GTPL1242
• SCHEMBL3826532
• DTXSID30198207
• NSC66736
• BDBM50198912
• MFCD01941538
• PDSP1_000511
• PDSP2_000509
• 2-(1-Methylimidazole-4-yl)ethanamine
• 4-(2-aminoethyl)-1-methyl-Imidazole
• AKOS006350836
• CCG-204842
• HY-W062542
• SB15504
• SDCCGSBI-0050735.P002
• NCGC00015677-01
• NCGC00015677-02
• NCGC00015677-03
• NCGC00015677-04
• NCGC00162240-01
• AS-50436
• H137
• CS-0054396
• FT-0608087
• FT-0701318
• [2-(1-methyl-1H-imidazol-4-yl)ethyl]amine
• 2-(1-Methyl-1H-imidazol-4-yl)ethylamine #
• C05127
• EN300-116916
• P10213
• L000842
• Q27078070
• AF9B9F65-564B-4C50-B4AF-F195114242DE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.8640	86.40%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.7232	72.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9485	94.85%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.8508	85.08%
CYP3A4 substrate	-	0.7236	72.36%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	-	0.6883	68.83%
CYP3A4 inhibition	-	0.8415	84.15%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9437	94.37%
CYP inhibitory promiscuity	-	0.8377	83.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5052	50.52%
Eye corrosion	+	0.5958	59.58%
Eye irritation	-	0.9435	94.35%
Skin irritation	-	0.5431	54.31%
Skin corrosion	+	0.6008	60.08%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5872	58.72%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9177	91.77%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7905	79.05%
Acute Oral Toxicity (c)	III	0.6190	61.90%
Estrogen receptor binding	-	0.8797	87.97%
Androgen receptor binding	-	0.8800	88.00%
Thyroid receptor binding	-	0.8216	82.16%
Glucocorticoid receptor binding	-	0.7007	70.07%
Aromatase binding	-	0.7952	79.52%
PPAR gamma	-	0.6918	69.18%
Honey bee toxicity	-	0.9771	97.71%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.9814	98.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.77%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.87%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.85%	96.00%

Plants that contains it

• Casimiroa edulis

Cross-Links

• PubChem: 3614
• LOTUS: LTS0263159
• wikiData: Q27078070