15-Ethyl-11-oxido-2-aza-11-azoniapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene

Details

• Internal ID: 1309ba1c-ab86-405a-b002-97593b6b5f1c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 15-ethyl-11-oxido-2-aza-11-azoniapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene
• InChI: InChI=1S/C19H26N2O/c1-2-18-8-5-12-21(22)13-11-19(10-9-18)16(17(18)21)14-6-3-4-7-15(14)20-19/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3
• InChI Key: PKCZRELGBLCVTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆N₂O
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.204513457 g/mol
• Topological Polar Surface Area (TPSA): 30.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9073	90.73%
Caco-2	+	0.8539	85.39%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6145	61.45%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8230	82.30%
P-glycoprotein inhibitior	-	0.9084	90.84%
P-glycoprotein substrate	-	0.5794	57.94%
CYP3A4 substrate	+	0.5680	56.80%
CYP2C9 substrate	-	0.7875	78.75%
CYP2D6 substrate	-	0.6976	69.76%
CYP3A4 inhibition	-	0.8302	83.02%
CYP2C9 inhibition	-	0.9085	90.85%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.6210	62.10%
CYP1A2 inhibition	-	0.7904	79.04%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8897	88.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9723	97.23%
Skin irritation	-	0.7397	73.97%
Skin corrosion	-	0.8949	89.49%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7310	73.10%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6524	65.24%
skin sensitisation	-	0.8303	83.03%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8241	82.41%
Acute Oral Toxicity (c)	III	0.5158	51.58%
Estrogen receptor binding	+	0.7468	74.68%
Androgen receptor binding	+	0.6878	68.78%
Thyroid receptor binding	+	0.6335	63.35%
Glucocorticoid receptor binding	-	0.5275	52.75%
Aromatase binding	+	0.6327	63.27%
PPAR gamma	-	0.5150	51.50%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7666	76.66%

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	97.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.38%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.83%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	85.45%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	82.60%	98.59%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.24%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192431
• LOTUS: LTS0248618
• wikiData: Q105210333