(2S)-7,7-dimethyl-2-prop-1-en-2-yl-2,3,6,8-tetrahydroimidazo[1,2-a]pyrimidin-5-one

Details

• Internal ID: 7f79e3dd-0a76-4268-9627-4e8f817be46b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: (2S)-7,7-dimethyl-2-prop-1-en-2-yl-2,3,6,8-tetrahydroimidazo[1,2-a]pyrimidin-5-one
• InChI: InChI=1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)/t8-/m1/s1
• InChI Key: OWOGBGTWYNGTCR-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇N₃O
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.137162174 g/mol
• Topological Polar Surface Area (TPSA): 44.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 3
• 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	+	0.9917	99.17%
Caco-2	+	0.8064	80.64%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5367	53.67%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9586	95.86%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8171	81.71%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	-	0.6981	69.81%
CYP3A4 substrate	+	0.5207	52.07%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7992	79.92%
CYP3A4 inhibition	-	0.9332	93.32%
CYP2C9 inhibition	-	0.6741	67.41%
CYP2C19 inhibition	-	0.7499	74.99%
CYP2D6 inhibition	-	0.8845	88.45%
CYP1A2 inhibition	-	0.6769	67.69%
CYP2C8 inhibition	-	0.9814	98.14%
CYP inhibitory promiscuity	-	0.9484	94.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.8798	87.98%
Skin irritation	-	0.7518	75.18%
Skin corrosion	-	0.8890	88.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6415	64.15%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8137	81.37%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.8371	83.71%
Acute Oral Toxicity (c)	III	0.5437	54.37%
Estrogen receptor binding	-	0.8915	89.15%
Androgen receptor binding	-	0.7649	76.49%
Thyroid receptor binding	-	0.5984	59.84%
Glucocorticoid receptor binding	-	0.8145	81.45%
Aromatase binding	-	0.6675	66.75%
PPAR gamma	-	0.8338	83.38%
Honey bee toxicity	-	0.9016	90.16%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8424	84.24%

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	93.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.97%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.33%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.32%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.95%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.22%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.73%	94.78%
CHEMBL221	P23219	Cyclooxygenase-1	81.79%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.44%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.20%	96.90%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.06%	88.56%

Plants that contains it

• Alchornea rugosa

Cross-Links

• PubChem: 162849048
• LOTUS: LTS0220611
• wikiData: Q105202165