N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]acetamide

Details

• Internal ID: 17667dd1-4017-4366-9333-17d0ee7603da
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]acetamide
• InChI: InChI=1S/C12H22N2O/c1-10(15)13-9-11-5-4-8-14-7-3-2-6-12(11)14/h11-12H,2-9H2,1H3,(H,13,15)/t11-,12+/m0/s1
• InChI Key: UMTHZDQDXDKDED-NWDGAFQWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂N₂O
• Molecular Weight: 210.32 g/mol
• Exact Mass: 210.173213330 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.39
• 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	+	0.9837	98.37%
Caco-2	+	0.6403	64.03%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5732	57.32%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8626	86.26%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7520	75.20%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.5658	56.58%
CYP3A4 substrate	-	0.5955	59.55%
CYP2C9 substrate	-	0.8377	83.77%
CYP2D6 substrate	+	0.4156	41.56%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.9568	95.68%
CYP2C19 inhibition	-	0.9091	90.91%
CYP2D6 inhibition	-	0.7527	75.27%
CYP1A2 inhibition	-	0.8587	85.87%
CYP2C8 inhibition	-	0.9865	98.65%
CYP inhibitory promiscuity	-	0.8358	83.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7322	73.22%
Eye corrosion	-	0.9518	95.18%
Eye irritation	-	0.7689	76.89%
Skin irritation	-	0.7235	72.35%
Skin corrosion	-	0.8660	86.60%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5780	57.80%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7306	73.06%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4862	48.62%
Acute Oral Toxicity (c)	III	0.6015	60.15%
Estrogen receptor binding	-	0.9159	91.59%
Androgen receptor binding	-	0.8246	82.46%
Thyroid receptor binding	-	0.7737	77.37%
Glucocorticoid receptor binding	-	0.8249	82.49%
Aromatase binding	-	0.7752	77.52%
PPAR gamma	-	0.8426	84.26%
Honey bee toxicity	-	0.9734	97.34%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.7423	74.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.46%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.97%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.51%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.34%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.88%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.80%	98.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.41%	93.04%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.20%	97.50%

Plants that contains it

• Poecilanthe grandiflora

Cross-Links

• PubChem: 11063715
• LOTUS: LTS0043237
• wikiData: Q105275732