2-ethyl-3-[2-[(3R)-3-ethylpiperidin-1-yl]ethyl]-1H-indole

Details

• Internal ID: 2909cb74-a4db-48b0-858b-3cc6d07104ce
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
• IUPAC Name: 2-ethyl-3-[2-[(3R)-3-ethylpiperidin-1-yl]ethyl]-1H-indole
• SMILES (Canonical): CCC1CCCN(C1)CCC2=C(NC3=CC=CC=C32)CC
• SMILES (Isomeric): CC[C@@H]1CCCN(C1)CCC2=C(NC3=CC=CC=C32)CC
• InChI: InChI=1S/C19H28N2/c1-3-15-8-7-12-21(14-15)13-11-17-16-9-5-6-10-19(16)20-18(17)4-2/h5-6,9-10,15,20H,3-4,7-8,11-14H2,1-2H3/t15-/m1/s1
• InChI Key: IPGCFOJDVQPHFH-OAHLLOKOSA-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): 19.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8133	81.33%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6627	66.27%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.8466	84.66%
P-glycoprotein inhibitior	-	0.6532	65.32%
P-glycoprotein substrate	+	0.6697	66.97%
CYP3A4 substrate	+	0.6188	61.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.7115	71.15%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.9192	91.92%
CYP2C19 inhibition	-	0.5816	58.16%
CYP2D6 inhibition	-	0.5600	56.00%
CYP1A2 inhibition	-	0.5132	51.32%
CYP2C8 inhibition	-	0.7119	71.19%
CYP inhibitory promiscuity	-	0.6318	63.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7683	76.83%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9387	93.87%
Skin irritation	-	0.7470	74.70%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8972	89.72%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	-	0.9038	90.38%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.9560	95.60%
Acute Oral Toxicity (c)	II	0.4721	47.21%
Estrogen receptor binding	-	0.5552	55.52%
Androgen receptor binding	-	0.5893	58.93%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7625	76.25%
Aromatase binding	-	0.6826	68.26%
PPAR gamma	-	0.5892	58.92%
Honey bee toxicity	-	0.9175	91.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9500	95.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.95%	89.76%
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.64%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	95.92%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.17%	93.99%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.08%	90.71%
CHEMBL228	P31645	Serotonin transporter	92.63%	95.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.72%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.96%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.75%	88.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.57%	96.25%
CHEMBL1914	P06276	Butyrylcholinesterase	86.11%	95.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.65%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.61%	91.11%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.39%	98.33%
CHEMBL3524	P56524	Histone deacetylase 4	83.15%	92.97%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.79%	92.62%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.73%	91.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.96%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.70%	92.94%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.59%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	81.43%	94.75%
CHEMBL206	P03372	Estrogen receptor alpha	80.30%	97.64%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.22%	96.39%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.11%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11832976
• LOTUS: LTS0273290
• wikiData: Q105238753