2,3-Diethyl-2-(3-ethylpiperidin-1-yl)indole

Details

• Internal ID: d44c86c7-9c3b-4369-be86-45a188c25a21
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 2,3-diethyl-2-(3-ethylpiperidin-1-yl)indole
• InChI: InChI=1S/C19H28N2/c1-4-15-10-9-13-21(14-15)19(6-3)17(5-2)16-11-7-8-12-18(16)20-19/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
• InChI Key: ZOBQTPBMYFBBKR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈N₂
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.225248902 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9739	97.39%
Caco-2	+	0.8998	89.98%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4222	42.22%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6013	60.13%
P-glycoprotein inhibitior	-	0.7231	72.31%
P-glycoprotein substrate	+	0.6425	64.25%
CYP3A4 substrate	+	0.5554	55.54%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7177	71.77%
CYP3A4 inhibition	-	0.8095	80.95%
CYP2C9 inhibition	-	0.7496	74.96%
CYP2C19 inhibition	-	0.5814	58.14%
CYP2D6 inhibition	-	0.6288	62.88%
CYP1A2 inhibition	-	0.6384	63.84%
CYP2C8 inhibition	-	0.7090	70.90%
CYP inhibitory promiscuity	+	0.7558	75.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6405	64.05%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9675	96.75%
Skin irritation	-	0.7496	74.96%
Skin corrosion	-	0.8657	86.57%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9368	93.68%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5586	55.86%
skin sensitisation	-	0.8142	81.42%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7823	78.23%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5395	53.95%
Thyroid receptor binding	+	0.5166	51.66%
Glucocorticoid receptor binding	-	0.8219	82.19%
Aromatase binding	-	0.6978	69.78%
PPAR gamma	-	0.5438	54.38%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	97.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.10%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.91%	90.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.71%	93.99%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.45%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.69%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.94%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.61%	90.71%
CHEMBL238	Q01959	Dopamine transporter	84.17%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	83.23%	91.43%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	81.18%	97.98%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.70%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.04%	91.11%

Plants that contains it

• Aspidosperma excelsum

Cross-Links

• PubChem: 163192617
• LOTUS: LTS0173399
• wikiData: Q105380333