(+)-(Z)-antazirine

Details

• Internal ID: f98a3f48-04ba-4391-9ab4-06890a05e50a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: methyl (2S)-3-[(1Z)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylate
• InChI: InChI=1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10-/t16-/m0/s1
• InChI Key: KUIICVNFNJTIGS-DMIOIOJGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅Br₂NO₂
• Molecular Weight: 435.20 g/mol
• Exact Mass: 435.02315 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.68
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• CHEMBL1079319

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.5057	50.57%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6872	68.72%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7940	79.40%
P-glycoprotein inhibitior	-	0.7369	73.69%
P-glycoprotein substrate	-	0.7855	78.55%
CYP3A4 substrate	+	0.5587	55.87%
CYP2C9 substrate	+	0.5921	59.21%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.7540	75.40%
CYP2C9 inhibition	-	0.7439	74.39%
CYP2C19 inhibition	-	0.6348	63.48%
CYP2D6 inhibition	-	0.8754	87.54%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8092	80.92%
CYP inhibitory promiscuity	-	0.6899	68.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.5202	52.02%
Eye corrosion	-	0.9032	90.32%
Eye irritation	-	0.7949	79.49%
Skin irritation	-	0.6925	69.25%
Skin corrosion	-	0.8706	87.06%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8134	81.34%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7173	71.73%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5812	58.12%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5615	56.15%
Acute Oral Toxicity (c)	III	0.5326	53.26%
Estrogen receptor binding	+	0.5852	58.52%
Androgen receptor binding	-	0.5433	54.33%
Thyroid receptor binding	+	0.6493	64.93%
Glucocorticoid receptor binding	+	0.6321	63.21%
Aromatase binding	-	0.5052	50.52%
PPAR gamma	+	0.7280	72.80%
Honey bee toxicity	-	0.8937	89.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6124	61.24%
Fish aquatic toxicity	+	0.8113	81.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.45%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.79%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.39%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.50%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	83.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.43%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.98%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46882024
• LOTUS: LTS0118700
• wikiData: Q105146167