Histamine, N-benzoyl-

Details

• Internal ID: cc6bff29-f8e1-4569-9cd1-3abd8855b70d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: N-[2-(1H-imidazol-5-yl)ethyl]benzamide
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)NCCC2=CN=CN2
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)NCCC2=CN=CN2
• InChI: InChI=1S/C12H13N3O/c16-12(10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h1-5,8-9H,6-7H2,(H,13,15)(H,14,16)
• InChI Key: DAUCLDROLUGJDY-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃N₃O
• Molecular Weight: 215.25 g/mol
• Exact Mass: 215.105862047 g/mol
• Topological Polar Surface Area (TPSA): 57.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 29677-71-2
• N-benzoylhistamine
• SCHEMBL1300262
• SCHEMBL19303133
• DTXSID00876787
• DAUCLDROLUGJDY-UHFFFAOYSA-N
• AKOS002808064
• N-[2-(1H-Imidazol-4-yl)ethyl]benzamide #
• Benzamide, N-[2-(1H-imidazol-4-yl)ethyl]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8643	86.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.3531	35.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7775	77.75%
P-glycoprotein inhibitior	-	0.9731	97.31%
P-glycoprotein substrate	-	0.5860	58.60%
CYP3A4 substrate	-	0.6369	63.69%
CYP2C9 substrate	-	0.8216	82.16%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.6102	61.02%
CYP2C9 inhibition	-	0.7028	70.28%
CYP2C19 inhibition	-	0.7671	76.71%
CYP2D6 inhibition	-	0.7564	75.64%
CYP1A2 inhibition	+	0.6359	63.59%
CYP2C8 inhibition	+	0.6160	61.60%
CYP inhibitory promiscuity	+	0.5741	57.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6597	65.97%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.6069	60.69%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5915	59.15%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9192	91.92%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6994	69.94%
Acute Oral Toxicity (c)	III	0.6717	67.17%
Estrogen receptor binding	+	0.7645	76.45%
Androgen receptor binding	-	0.7783	77.83%
Thyroid receptor binding	-	0.7077	70.77%
Glucocorticoid receptor binding	-	0.7957	79.57%
Aromatase binding	+	0.8072	80.72%
PPAR gamma	-	0.7998	79.98%
Honey bee toxicity	-	0.9533	95.33%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.9577	95.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	98.42%	81.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.39%	90.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	94.72%	87.67%
CHEMBL1255126	O15151	Protein Mdm4	92.60%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.77%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.31%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.43%	90.00%
CHEMBL4079	P25098	G-protein coupled receptor kinase 2	82.68%	97.95%
CHEMBL2581	P07339	Cathepsin D	82.19%	98.95%
CHEMBL202	P00374	Dihydrofolate reductase	81.26%	89.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.07%	99.17%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.05%	89.33%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%

Plants that contains it

• Zanthoxylum dipetalum

Cross-Links

• PubChem: 565505
• LOTUS: LTS0047367
• wikiData: Q82858468