2,3-Epoxyanatoxin-A

Details

• Internal ID: 196cbeee-d24b-4ac0-ab54-36b10b083fd4
• Taxonomy: Organoheterocyclic compounds > Azepanes
• IUPAC Name: 1-[(1R,7S)-3-oxa-10-azatricyclo[5.2.1.02,4]decan-2-yl]ethanone
• SMILES (Canonical): CC(=O)C12C3CCC(N3)CCC1O2
• SMILES (Isomeric): CC(=O)C12[C@H]3CC[C@H](N3)CCC1O2
• InChI: InChI=1S/C10H15NO2/c1-6(12)10-8-4-2-7(11-8)3-5-9(10)13-10/h7-9,11H,2-5H2,1H3/t7-,8+,9?,10?/m0/s1
• InChI Key: MCXUIUWDGATBOF-AFWXGSBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₂
• Molecular Weight: 181.23 g/mol
• Exact Mass: 181.110278721 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• DTXSID101046519

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	-	0.5342	53.42%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5644	56.44%
OATP2B1 inhibitior	-	0.8384	83.84%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9743	97.43%
P-glycoprotein inhibitior	-	0.9678	96.78%
P-glycoprotein substrate	-	0.8979	89.79%
CYP3A4 substrate	-	0.5340	53.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3592	35.92%
CYP3A4 inhibition	-	0.9581	95.81%
CYP2C9 inhibition	-	0.8538	85.38%
CYP2C19 inhibition	-	0.7713	77.13%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.8021	80.21%
CYP2C8 inhibition	-	0.9640	96.40%
CYP inhibitory promiscuity	-	0.8820	88.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.9509	95.09%
Skin irritation	-	0.7186	71.86%
Skin corrosion	-	0.8427	84.27%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5844	58.44%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8018	80.18%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5997	59.97%
Acute Oral Toxicity (c)	III	0.6021	60.21%
Estrogen receptor binding	-	0.5383	53.83%
Androgen receptor binding	-	0.6182	61.82%
Thyroid receptor binding	-	0.7318	73.18%
Glucocorticoid receptor binding	-	0.7338	73.38%
Aromatase binding	-	0.7317	73.17%
PPAR gamma	-	0.7777	77.77%
Honey bee toxicity	-	0.8947	89.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.9384	93.84%

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	95.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.58%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.99%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.78%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.18%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684698
• LOTUS: LTS0108800
• wikiData: Q105161521