1-[5-(3,7-Dimethylocta-2,6-dienoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

Details

• Internal ID: 0d6f396d-b79f-42a9-aab3-1f513fa90e6e
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides
• IUPAC Name: 1-[5-(3,7-dimethylocta-2,6-dienoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• InChI: InChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)
• InChI Key: AXWLJQKHNCEKHK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈N₂O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.19473662 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8947	89.47%
Caco-2	-	0.8402	84.02%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7143	71.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5845	58.45%
P-glycoprotein inhibitior	-	0.5345	53.45%
P-glycoprotein substrate	-	0.8816	88.16%
CYP3A4 substrate	+	0.5816	58.16%
CYP2C9 substrate	-	0.7894	78.94%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	+	0.5066	50.66%
CYP2C9 inhibition	-	0.8648	86.48%
CYP2C19 inhibition	-	0.8309	83.09%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	-	0.8285	82.85%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5683	56.83%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9752	97.52%
Skin irritation	-	0.7890	78.90%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.8718	87.18%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7222	72.22%
Acute Oral Toxicity (c)	III	0.6667	66.67%
Estrogen receptor binding	+	0.6493	64.93%
Androgen receptor binding	+	0.6698	66.98%
Thyroid receptor binding	-	0.5603	56.03%
Glucocorticoid receptor binding	-	0.5493	54.93%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7341	73.41%
Honey bee toxicity	-	0.8658	86.58%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9610	96.10%

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	97.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.61%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	93.46%	98.59%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.09%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.63%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.15%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	81.46%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.06%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156603050
• LOTUS: LTS0072046
• wikiData: Q103816528