1,2-di(1H-indol-3-yl)ethane

Details

• Internal ID: 0837cd02-2340-4ef1-896a-33ff7d34ac33
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 3-[2-(1H-indol-3-yl)ethyl]-1H-indole
• InChI: InChI=1S/C18H16N2/c1-3-7-17-15(5-1)13(11-19-17)9-10-14-12-20-18-8-4-2-6-16(14)18/h1-8,11-12,19-20H,9-10H2
• InChI Key: MQZPYETZVNYYQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂
• Molecular Weight: 260.30 g/mol
• Exact Mass: 260.131348519 g/mol
• Topological Polar Surface Area (TPSA): 31.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 0
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 1,2-bis-(3-indolyl)ethane
• SCHEMBL4985934
• 1,2-di(1H-indol-3-yl)ethane
• BDBM50029040

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7162	71.62%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5087	50.87%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9586	95.86%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8650	86.50%
P-glycoprotein inhibitior	-	0.7200	72.00%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.6377	63.77%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.4722	47.22%
CYP3A4 inhibition	+	0.5626	56.26%
CYP2C9 inhibition	+	0.6634	66.34%
CYP2C19 inhibition	+	0.6623	66.23%
CYP2D6 inhibition	+	0.8630	86.30%
CYP1A2 inhibition	+	0.8810	88.10%
CYP2C8 inhibition	-	0.8119	81.19%
CYP inhibitory promiscuity	+	0.9012	90.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5926	59.26%
Eye corrosion	-	0.9848	98.48%
Eye irritation	+	0.6721	67.21%
Skin irritation	-	0.6781	67.81%
Skin corrosion	-	0.9012	90.12%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7821	78.21%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6177	61.77%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7664	76.64%
Acute Oral Toxicity (c)	III	0.6629	66.29%
Estrogen receptor binding	+	0.9823	98.23%
Androgen receptor binding	-	0.5545	55.45%
Thyroid receptor binding	+	0.7342	73.42%
Glucocorticoid receptor binding	+	0.6542	65.42%
Aromatase binding	+	0.9257	92.57%
PPAR gamma	+	0.6472	64.72%
Honey bee toxicity	-	0.9020	90.20%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.3799	37.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.80%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.40%	93.99%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.02%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.72%	94.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.76%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.71%	83.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.73%	89.62%
CHEMBL255	P29275	Adenosine A2b receptor	84.59%	98.59%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.09%	96.39%
CHEMBL1937	Q92769	Histone deacetylase 2	81.80%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.78%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.52%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11832167
• LOTUS: LTS0258773
• wikiData: Q104171988