2-(3-Ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol

Details

• Internal ID: e4c11342-3710-45e9-bcf8-9bdc21b59802
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 2-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol
• SMILES (Canonical): CCC1CN2CCC3=C(C2CC1CCO)NC4=CC=CC=C34
• SMILES (Isomeric): CCC1CN2CCC3=C(C2CC1CCO)NC4=CC=CC=C34
• InChI: InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3
• InChI Key: KBMIVGVAJKVWBU-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): 39.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 2-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9338	93.38%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Lysosomes	0.5775	57.75%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6760	67.60%
P-glycoprotein inhibitior	-	0.8384	83.84%
P-glycoprotein substrate	+	0.6797	67.97%
CYP3A4 substrate	+	0.6181	61.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6322	63.22%
CYP3A4 inhibition	-	0.7147	71.47%
CYP2C9 inhibition	-	0.9527	95.27%
CYP2C19 inhibition	-	0.8584	85.84%
CYP2D6 inhibition	+	0.5355	53.55%
CYP1A2 inhibition	-	0.8071	80.71%
CYP2C8 inhibition	-	0.6512	65.12%
CYP inhibitory promiscuity	-	0.8009	80.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6980	69.80%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9844	98.44%
Skin irritation	-	0.7245	72.45%
Skin corrosion	-	0.8769	87.69%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8873	88.73%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5340	53.40%
skin sensitisation	-	0.8941	89.41%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6613	66.13%
Acute Oral Toxicity (c)	III	0.7089	70.89%
Estrogen receptor binding	+	0.5702	57.02%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	-	0.4875	48.75%
Glucocorticoid receptor binding	-	0.6928	69.28%
Aromatase binding	-	0.7117	71.17%
PPAR gamma	-	0.6491	64.91%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.3953	39.53%

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	97.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL240	Q12809	HERG	88.21%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.02%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.94%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.00%	93.99%
CHEMBL2885	P07451	Carbonic anhydrase III	85.51%	87.45%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.48%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.31%	88.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.18%	91.71%
CHEMBL255	P29275	Adenosine A2b receptor	84.66%	98.59%

Plants that contains it

• Mitragyna parvifolia

Cross-Links

• PubChem: 495273
• LOTUS: LTS0255364
• wikiData: Q105138351