3-[(3S)-3-methylazecan-1-yl]propan-1-amine

Details

• Internal ID: a40ad88b-a0d2-4fdc-b211-4f7aea66e761
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
• IUPAC Name: 3-[(3S)-3-methylazecan-1-yl]propan-1-amine
• SMILES (Canonical): CC1CCCCCCCN(C1)CCCN
• SMILES (Isomeric): C[C@H]1CCCCCCCN(C1)CCCN
• InChI: InChI=1S/C13H28N2/c1-13-8-5-3-2-4-6-10-15(12-13)11-7-9-14/h13H,2-12,14H2,1H3/t13-/m0/s1
• InChI Key: PPPRFIZNQYJYBX-ZDUSSCGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₈N₂
• Molecular Weight: 212.37 g/mol
• Exact Mass: 212.225248902 g/mol
• Topological Polar Surface Area (TPSA): 29.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.8470	84.70%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.9714	97.14%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9692	96.92%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8295	82.95%
P-glycoprotein inhibitior	-	0.9467	94.67%
P-glycoprotein substrate	+	0.5401	54.01%
CYP3A4 substrate	-	0.5344	53.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5892	58.92%
CYP3A4 inhibition	-	0.8755	87.55%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.9223	92.23%
CYP2D6 inhibition	-	0.8695	86.95%
CYP1A2 inhibition	-	0.8657	86.57%
CYP2C8 inhibition	-	0.9773	97.73%
CYP inhibitory promiscuity	-	0.9767	97.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6362	63.62%
Eye corrosion	+	0.9417	94.17%
Eye irritation	+	0.8631	86.31%
Skin irritation	+	0.6614	66.14%
Skin corrosion	+	0.9324	93.24%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5730	57.30%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7451	74.51%
skin sensitisation	-	0.7878	78.78%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8684	86.84%
Acute Oral Toxicity (c)	III	0.7911	79.11%
Estrogen receptor binding	-	0.8433	84.33%
Androgen receptor binding	-	0.8917	89.17%
Thyroid receptor binding	-	0.6592	65.92%
Glucocorticoid receptor binding	-	0.8380	83.80%
Aromatase binding	-	0.8135	81.35%
PPAR gamma	-	0.8567	85.67%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.6245	62.45%

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	97.66%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	94.51%	95.27%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	93.82%	93.90%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.32%	86.00%
CHEMBL237	P41145	Kappa opioid receptor	92.06%	98.10%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	90.99%	93.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.59%	95.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.45%	96.67%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.14%	94.78%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.08%	96.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.39%	98.33%
CHEMBL3012	Q13946	Phosphodiesterase 7A	88.59%	99.29%
CHEMBL206	P03372	Estrogen receptor alpha	87.64%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.52%	83.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.51%	82.69%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.26%	95.17%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.02%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.59%	99.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.95%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.71%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.53%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.52%	90.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.88%	92.94%
CHEMBL3384	Q16512	Protein kinase N1	83.43%	80.71%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.40%	98.57%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.34%	98.46%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	82.00%	95.61%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.82%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.73%	92.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.63%	95.36%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.08%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.06%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11356321
• LOTUS: LTS0181559
• wikiData: Q105212995