Epiquinamide

Details

• Internal ID: 9b1d367a-0db2-49db-9207-acfae12ce90a
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: N-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetamide
• SMILES (Canonical): CC(=O)NC1CCCN2C1CCCC2
• SMILES (Isomeric): CC(=O)N[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C11H20N2O/c1-9(14)12-10-5-4-8-13-7-3-2-6-11(10)13/h10-11H,2-8H2,1H3,(H,12,14)/t10-,11-/m1/s1
• InChI Key: ZFOJLLQHJIXKHO-GHMZBOCLSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀N₂O
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL460758
• SCHEMBL2464033
• N-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.6875	68.75%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6870	68.70%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8791	87.91%
P-glycoprotein inhibitior	-	0.9802	98.02%
P-glycoprotein substrate	-	0.7264	72.64%
CYP3A4 substrate	-	0.5704	57.04%
CYP2C9 substrate	-	0.8536	85.36%
CYP2D6 substrate	+	0.4277	42.77%
CYP3A4 inhibition	-	0.8763	87.63%
CYP2C9 inhibition	-	0.9443	94.43%
CYP2C19 inhibition	-	0.8219	82.19%
CYP2D6 inhibition	-	0.7358	73.58%
CYP1A2 inhibition	-	0.8255	82.55%
CYP2C8 inhibition	-	0.9895	98.95%
CYP inhibitory promiscuity	-	0.8200	82.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6723	67.23%
Eye corrosion	-	0.8954	89.54%
Eye irritation	-	0.9338	93.38%
Skin irritation	-	0.6620	66.20%
Skin corrosion	-	0.8493	84.93%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5536	55.36%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.8157	81.57%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6853	68.53%
Acute Oral Toxicity (c)	III	0.6924	69.24%
Estrogen receptor binding	-	0.8810	88.10%
Androgen receptor binding	-	0.8214	82.14%
Thyroid receptor binding	-	0.8161	81.61%
Glucocorticoid receptor binding	-	0.8635	86.35%
Aromatase binding	-	0.7274	72.74%
PPAR gamma	-	0.9154	91.54%
Honey bee toxicity	-	0.9697	96.97%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7903	79.03%

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	96.39%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.78%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.44%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.99%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.20%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.06%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.20%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.98%	94.33%
CHEMBL217	P14416	Dopamine D2 receptor	81.81%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11241028
• LOTUS: LTS0040673
• wikiData: Q105374511