N-(2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl)formamide

Details

• Internal ID: 98c4e655-2f2c-4b41-9a79-3287b09efdaa
• Taxonomy: Alkaloids and derivatives > Loline alkaloids and derivatives
• IUPAC Name: N-(2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl)formamide
• SMILES (Canonical): C1CN2CC3C(C2C1O3)NC=O
• SMILES (Isomeric): C1CN2CC3C(C2C1O3)NC=O
• InChI: InChI=1S/C8H12N2O2/c11-4-9-7-6-3-10-2-1-5(12-6)8(7)10/h4-8H,1-3H2,(H,9,11)
• InChI Key: XKEMMYSNKGUOCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂N₂O₂
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.089877630 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9806	98.06%
Caco-2	+	0.6464	64.64%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5736	57.36%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9666	96.66%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.8081	80.81%
CYP3A4 substrate	-	0.5203	52.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4130	41.30%
CYP3A4 inhibition	-	0.9673	96.73%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.7763	77.63%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	-	0.8804	88.04%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.9002	90.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6951	69.51%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.9439	94.39%
Skin irritation	-	0.6715	67.15%
Skin corrosion	-	0.8288	82.88%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4628	46.28%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8015	80.15%
Acute Oral Toxicity (c)	III	0.7056	70.56%
Estrogen receptor binding	-	0.8999	89.99%
Androgen receptor binding	-	0.7877	78.77%
Thyroid receptor binding	-	0.7789	77.89%
Glucocorticoid receptor binding	-	0.7707	77.07%
Aromatase binding	-	0.9130	91.30%
PPAR gamma	-	0.8625	86.25%
Honey bee toxicity	-	0.7135	71.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.9113	91.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.37%	95.58%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.01%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.18%	94.66%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.09%	94.78%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.94%	98.24%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.88%	97.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.58%	95.50%

Plants that contains it

• Lolium temulentum

Cross-Links

• PubChem: 14488254
• LOTUS: LTS0161342
• wikiData: Q105256652