2-Ethyl-1-methyl-13-azatricyclo[7.3.1.05,13]tridecan-3-ol

Details

• Internal ID: 259a555f-41f0-462a-a29d-3ff3aca9552a
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: 2-ethyl-1-methyl-13-azatricyclo[7.3.1.05,13]tridecan-3-ol
• InChI: InChI=1S/C15H27NO/c1-3-13-14(17)10-12-7-4-6-11-8-5-9-15(13,2)16(11)12/h11-14,17H,3-10H2,1-2H3
• InChI Key: OCKFTNZOPPWTQJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₇NO
• Molecular Weight: 237.38 g/mol
• Exact Mass: 237.209264485 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.8845	88.45%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5902	59.02%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6782	67.82%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.7609	76.09%
CYP3A4 substrate	+	0.5551	55.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6824	68.24%
CYP3A4 inhibition	-	0.6455	64.55%
CYP2C9 inhibition	-	0.8528	85.28%
CYP2C19 inhibition	-	0.8549	85.49%
CYP2D6 inhibition	-	0.5743	57.43%
CYP1A2 inhibition	-	0.8440	84.40%
CYP2C8 inhibition	-	0.8908	89.08%
CYP inhibitory promiscuity	-	0.8468	84.68%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6707	67.07%
Eye corrosion	-	0.9797	97.97%
Eye irritation	+	0.7733	77.33%
Skin irritation	-	0.6953	69.53%
Skin corrosion	-	0.7128	71.28%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6051	60.51%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	-	0.7820	78.20%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6421	64.21%
Acute Oral Toxicity (c)	III	0.5953	59.53%
Estrogen receptor binding	-	0.7012	70.12%
Androgen receptor binding	-	0.5988	59.88%
Thyroid receptor binding	-	0.4915	49.15%
Glucocorticoid receptor binding	-	0.6107	61.07%
Aromatase binding	-	0.7889	78.89%
PPAR gamma	-	0.8175	81.75%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4289	42.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	97.46%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.76%	82.69%
CHEMBL238	Q01959	Dopamine transporter	91.41%	95.88%
CHEMBL226	P30542	Adenosine A1 receptor	86.49%	95.93%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.19%	99.29%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	83.93%	88.81%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.63%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.18%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.87%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.51%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.25%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.30%	96.03%

Plants that contains it

• Poranthera corymbosa

Cross-Links

• PubChem: 12314465
• LOTUS: LTS0227733
• wikiData: Q105189419