7a-Methyl-5-prop-1-enyl-1,3,4,4a,5,6-hexahydrofuro[2,3-d]pyrimidin-2-one

Details

• Internal ID: a6563ad0-9b2e-4f8d-91a6-f084c5fb65f0
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
• IUPAC Name: 7a-methyl-5-prop-1-enyl-1,3,4,4a,5,6-hexahydrofuro[2,3-d]pyrimidin-2-one
• InChI: InChI=1S/C10H16N2O2/c1-3-4-7-6-14-10(2)8(7)5-11-9(13)12-10/h3-4,7-8H,5-6H2,1-2H3,(H2,11,12,13)
• InChI Key: WVBZFBSAJPFZQS-UHFFFAOYSA-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): 50.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.5473	54.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4624	46.24%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9215	92.15%
P-glycoprotein inhibitior	-	0.9761	97.61%
P-glycoprotein substrate	-	0.8153	81.53%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5806	58.06%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.8329	83.29%
CYP2C19 inhibition	-	0.7966	79.66%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.7905	79.05%
CYP2C8 inhibition	-	0.9704	97.04%
CYP inhibitory promiscuity	-	0.9260	92.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6267	62.67%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9882	98.82%
Skin irritation	-	0.7749	77.49%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4612	46.12%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8425	84.25%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6935	69.35%
Acute Oral Toxicity (c)	III	0.5647	56.47%
Estrogen receptor binding	-	0.7933	79.33%
Androgen receptor binding	-	0.6830	68.30%
Thyroid receptor binding	-	0.7275	72.75%
Glucocorticoid receptor binding	-	0.5988	59.88%
Aromatase binding	-	0.7639	76.39%
PPAR gamma	-	0.8639	86.39%
Honey bee toxicity	-	0.6599	65.99%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.5859	58.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	92.40%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.16%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.05%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.99%	88.56%
CHEMBL2581	P07339	Cathepsin D	87.93%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	87.19%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.07%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.28%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162868202
• LOTUS: LTS0197620
• wikiData: Q104200665