(2R,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

Details

• Internal ID: 77c1d07f-f457-4505-a3bd-f7c96ab79e39
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: (2R,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
• SMILES (Canonical): CC1CC2CCCCN2C(C1)CC3CCCCN3
• SMILES (Isomeric): C[C@@H]1C[C@@H]2CCCCN2[C@H](C1)C[C@@H]3CCCCN3
• InChI: InChI=1S/C16H30N2/c1-13-10-15-7-3-5-9-18(15)16(11-13)12-14-6-2-4-8-17-14/h13-17H,2-12H2,1H3/t13-,14+,15+,16-/m1/s1
• InChI Key: HXFURELRXGRSMC-FXUDXRNXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀N₂
• Molecular Weight: 250.42 g/mol
• Exact Mass: 250.240898965 g/mol
• Topological Polar Surface Area (TPSA): 15.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	+	0.8202	82.02%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.7901	79.01%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.6010	60.10%
P-glycoprotein inhibitior	-	0.9238	92.38%
P-glycoprotein substrate	+	0.5518	55.18%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.7001	70.01%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.9272	92.72%
CYP2C19 inhibition	-	0.9231	92.31%
CYP2D6 inhibition	-	0.6250	62.50%
CYP1A2 inhibition	-	0.7457	74.57%
CYP2C8 inhibition	-	0.8727	87.27%
CYP inhibitory promiscuity	-	0.8984	89.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7427	74.27%
Eye corrosion	-	0.6393	63.93%
Eye irritation	-	0.5213	52.13%
Skin irritation	-	0.5686	56.86%
Skin corrosion	+	0.5790	57.90%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4704	47.04%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5773	57.73%
Acute Oral Toxicity (c)	III	0.6582	65.82%
Estrogen receptor binding	-	0.6599	65.99%
Androgen receptor binding	-	0.5643	56.43%
Thyroid receptor binding	+	0.5355	53.55%
Glucocorticoid receptor binding	-	0.7155	71.55%
Aromatase binding	-	0.6278	62.78%
PPAR gamma	-	0.8119	81.19%
Honey bee toxicity	-	0.8726	87.26%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.5456	54.56%

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	97.48%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.19%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.65%	96.09%
CHEMBL228	P31645	Serotonin transporter	93.92%	95.51%
CHEMBL238	Q01959	Dopamine transporter	93.08%	95.88%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	90.32%	98.99%
CHEMBL1978	P11511	Cytochrome P450 19A1	90.19%	91.76%
CHEMBL2916	O14746	Telomerase reverse transcriptase	89.93%	90.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.33%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	87.39%	98.10%
CHEMBL3012	Q13946	Phosphodiesterase 7A	87.14%	99.29%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.69%	99.18%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.54%	90.71%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	86.34%	93.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.70%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.38%	89.62%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.12%	94.78%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.85%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.94%	93.04%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.20%	98.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.80%	97.28%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.60%	99.17%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	80.80%	98.33%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	80.67%	95.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.65%	82.69%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.30%	97.31%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.25%	90.24%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.07%	93.33%

Plants that contains it

• Lycopodiella cernua

Cross-Links

• PubChem: 163006132
• LOTUS: LTS0154735
• wikiData: Q105110609