Akodionine

Details

• Internal ID: 46f73a0f-212b-4e10-9f58-0f19d6d6ecfb
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines > Imidazopyridinones
• IUPAC Name: (1S,8aR)-1-propan-2-yl-1,2,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-3,5-dione
• SMILES (Canonical): CC(C)C1C2CCCC(=O)N2C(=O)N1
• SMILES (Isomeric): CC(C)[C@H]1[C@H]2CCCC(=O)N2C(=O)N1
• InChI: InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14)/t7-,9+/m1/s1
• InChI Key: LGBLJRRKJGMNEN-APPZFPTMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₂O₂
• Molecular Weight: 196.25 g/mol
• Exact Mass: 196.121177757 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.12
• 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	+	0.9946	99.46%
Caco-2	+	0.7528	75.28%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9539	95.39%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9146	91.46%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.8689	86.89%
CYP3A4 substrate	-	0.6500	65.00%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.9875	98.75%
CYP2C9 inhibition	-	0.8497	84.97%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.8476	84.76%
CYP2C8 inhibition	-	0.9938	99.38%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.8763	87.63%
Skin irritation	-	0.8211	82.11%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6266	62.66%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	-	0.9062	90.62%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6680	66.80%
Acute Oral Toxicity (c)	III	0.5777	57.77%
Estrogen receptor binding	-	0.6531	65.31%
Androgen receptor binding	-	0.7549	75.49%
Thyroid receptor binding	-	0.6291	62.91%
Glucocorticoid receptor binding	-	0.5582	55.82%
Aromatase binding	-	0.7801	78.01%
PPAR gamma	-	0.7536	75.36%
Honey bee toxicity	-	0.9664	96.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.8999	89.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.46%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.95%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.25%	97.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.98%	91.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.96%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.00%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.63%	93.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.52%	93.40%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.26%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.21%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.10%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583390
• LOTUS: LTS0070594
• wikiData: Q75059881