Acetylhistamine

Details

• Internal ID: 66b62b9b-c539-4484-9916-2ffef733ded7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides > N-acetyl-2-arylethylamines
• IUPAC Name: N-[2-(1H-imidazol-5-yl)ethyl]acetamide
• InChI: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
• InChI Key: XJWPISBUKWZALE-UHFFFAOYSA-N
• Popularity: 150 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁N₃O
• Molecular Weight: 153.18 g/mol
• Exact Mass: 153.090211983 g/mol
• Topological Polar Surface Area (TPSA): 57.80 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.09
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 673-49-4
• N-omega-Acetylhistamine
• Acetylhistamine
• N-[2-(1H-Imidazol-4-yl)ethyl]acetamide
• Acetamide, N-(2-imidazol-4-ylethyl)-
• N-[2-(1H-imidazol-5-yl)ethyl]acetamide
• 4-(2-acetamidoethyl)imidazole
• alpha-N-acetylhistamine
• 4-(2-acetylaminoethyl)imidazole
• E65S46EBQ6
• Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)-
• NSC-66356
• N-(2-(1H-Imidazol-4-yl)ethyl)acetamide
• CHEBI:28483
• Acetamide, N-[2-(1H-imidazol-4-yl)ethyl]-
• DTXSID40217670
• N-(2-(1H-IMIDAZOL-5-YL)ETHYL)ACETAMIDE
• RefChem:828910
• DTXCID90140161
• 211-610-3
• Nomega-Acetylhistamine
• N'-Acetylhistamine
• N|O-Acetylhistamine
• 4-(beta-Acetylaminoethyl)imidazole
• N-.omega.-Acetylhistamine
• N-(2-(Imidazol-4-yl)ethyl)acetamide
• Imidazole C-4(5) deriv. 1
• MFCD00005209
• N-w-acetylhistamine (AH)
• AHN
• Acetamide, N-[2-(1H-imidazol-5-yl)ethyl]-
• ACETAMIDE, N-(2-(1H-IMIDAZOL-5-YL)ETHYL)-
• 2afw
• N-[2-(1H-Imidazol-5-yl)ethyl]acetamide; N-[2-imidazol-4(or 5)-ylethyl]acetamide
• EINECS 211-610-3
• NSC 66356
• Nalpha-acetylhistamine
• omega-N-acetylhistamine
• 3pb8
• N-[2-(3H-imidazol-4-yl)ethyl]acetamide
• N omega -Acetylhistamine
• N.omega.-Acetylhistamine
• N-Omega-acetyl-Histamine
• Histamine, N-omega-acetyl-
• UNII-E65S46EBQ6
• MLS001074877
• Nomega-Acetylhistamine, 98%
• SCHEMBL514228
• BDBM7949
• orb1307024
• CHEMBL1230893
• SCHEMBL12999042
• HMS2269C24
• N-(2-imidazol-4-ylethyl)acetamide
• NSC66356
• imidazole, 4-(N-acetyl)aminoethyl-
• CCG-55819
• N-(2-Imidazol-4-ylethyl)-Acetamide
• AKOS002808012
• AKOS015902389
• DB04622
• EBC-382041
• NCGC00247012-01
• DA-66288
• SMR000112242
• HY-112175
• N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide
• CS-0043607
• N-[2-(1H-Imidazol-4-yl)ethyl]acetamide #
• n-[2-(3h-imidazol-4-yl)-ethyl]-acetamide
• NS00014790
• ST50307102
• Acetamide, N-(2-imidazol-4-ylethyl)- (8CI)
• C05135
• G77275
• T19443
• Acetamide, {N-[2-(1H-imidazol-4-yl)ethyl]-}
• SR-01000644822-1
• Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9CI)
• ACETAMIDE, N-(2-IMIDAZOL-4(OR 5)-YLETHYL)-
• Q27095359
• Z1203246098
• N-(2-(1H-imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0)
• 2DB4E262-522E-4D06-80BE-314E0B8161C5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5468	54.68%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4905	49.05%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.5783	57.83%
CYP3A4 substrate	-	0.6458	64.58%
CYP2C9 substrate	+	0.5401	54.01%
CYP2D6 substrate	-	0.8825	88.25%
CYP3A4 inhibition	-	0.7972	79.72%
CYP2C9 inhibition	-	0.8393	83.93%
CYP2C19 inhibition	-	0.8098	80.98%
CYP2D6 inhibition	-	0.8732	87.32%
CYP1A2 inhibition	-	0.6847	68.47%
CYP2C8 inhibition	-	0.8645	86.45%
CYP inhibitory promiscuity	-	0.7777	77.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6159	61.59%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.8563	85.63%
Skin irritation	-	0.7584	75.84%
Skin corrosion	-	0.8646	86.46%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7185	71.85%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9002	90.02%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5985	59.85%
Acute Oral Toxicity (c)	III	0.6898	68.98%
Estrogen receptor binding	-	0.8714	87.14%
Androgen receptor binding	-	0.8217	82.17%
Thyroid receptor binding	-	0.8699	86.99%
Glucocorticoid receptor binding	-	0.7462	74.62%
Aromatase binding	-	0.7586	75.86%
PPAR gamma	-	0.8723	87.23%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.9637	96.37%

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	97.05%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	96.90%	98.59%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.51%	81.11%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.81%	89.34%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	85.12%	88.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.95%	96.90%
CHEMBL4208	P20618	Proteasome component C5	83.81%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.69%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.03%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.36%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.86%	92.29%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 69602
• LOTUS: LTS0068593
• wikiData: Q27095359