9-Hex-2-enyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine

Details

• Internal ID: 1ffc39f8-b76f-4d4f-9844-a78429ed4dc8
• Taxonomy: Organoheterocyclic compounds > Diazinanes
• IUPAC Name: 9-hex-2-enyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine
• InChI: InChI=1S/C19H33N3/c1-3-5-6-7-9-15-13(8-4-2)12-14-10-11-16-17(14)18(15)22-19(20)21-16/h6-7,13-18H,3-5,8-12H2,1-2H3,(H3,20,21,22)
• InChI Key: KLYUIYIZQGZBPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₃N₃
• Molecular Weight: 303.50 g/mol
• Exact Mass: 303.267448065 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.7322	73.22%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5010	50.10%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.5386	53.86%
P-glycoprotein inhibitior	-	0.8456	84.56%
P-glycoprotein substrate	+	0.5669	56.69%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7410	74.10%
CYP3A4 inhibition	-	0.9339	93.39%
CYP2C9 inhibition	-	0.8367	83.67%
CYP2C19 inhibition	-	0.7643	76.43%
CYP2D6 inhibition	-	0.5931	59.31%
CYP1A2 inhibition	-	0.7713	77.13%
CYP2C8 inhibition	+	0.4440	44.40%
CYP inhibitory promiscuity	-	0.7644	76.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6005	60.05%
Eye corrosion	-	0.9600	96.00%
Eye irritation	-	0.9919	99.19%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.8058	80.58%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7781	77.81%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5767	57.67%
skin sensitisation	-	0.7978	79.78%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4650	46.50%
Acute Oral Toxicity (c)	III	0.5379	53.79%
Estrogen receptor binding	+	0.6986	69.86%
Androgen receptor binding	-	0.5106	51.06%
Thyroid receptor binding	+	0.6098	60.98%
Glucocorticoid receptor binding	-	0.5886	58.86%
Aromatase binding	-	0.4871	48.71%
PPAR gamma	+	0.5314	53.14%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9202	92.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	97.63%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.82%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.99%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.90%	95.58%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.80%	94.55%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.24%	95.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.90%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.89%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	82.25%	98.59%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL228	P31645	Serotonin transporter	80.96%	95.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73237823
• LOTUS: LTS0136856
• wikiData: Q105142867