Streptcytosine J

Details

• Internal ID: 34a7f827-c032-4618-9e4d-66d4f707c080
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines
• IUPAC Name: N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• InChI: InChI=1S/C14H21N3O4/c1-8(2)13(19)15-11-6-7-17(14(20)16-11)12-5-4-10(18)9(3)21-12/h6-10,12,18H,4-5H2,1-3H3,(H,15,16,19,20)/t9-,10+,12-/m1/s1
• InChI Key: YAQGJZHUEYMGJN-JFGNBEQYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁N₃O₄
• Molecular Weight: 295.33 g/mol
• Exact Mass: 295.15320616 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL4554508

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9731	97.31%
Caco-2	-	0.8191	81.91%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5130	51.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7888	78.88%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9079	90.79%
P-glycoprotein substrate	-	0.6882	68.82%
CYP3A4 substrate	+	0.5220	52.20%
CYP2C9 substrate	+	0.6150	61.50%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.8416	84.16%
CYP2C9 inhibition	-	0.6083	60.83%
CYP2C19 inhibition	-	0.7137	71.37%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8723	87.23%
CYP2C8 inhibition	-	0.9222	92.22%
CYP inhibitory promiscuity	-	0.9191	91.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5960	59.60%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9929	99.29%
Skin irritation	-	0.7923	79.23%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.6331	63.31%
Human Ether-a-go-go-Related Gene inhibition	-	0.6682	66.82%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6664	66.64%
skin sensitisation	-	0.8869	88.69%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6908	69.08%
Acute Oral Toxicity (c)	III	0.7096	70.96%
Estrogen receptor binding	+	0.6650	66.50%
Androgen receptor binding	+	0.7785	77.85%
Thyroid receptor binding	+	0.5469	54.69%
Glucocorticoid receptor binding	+	0.6057	60.57%
Aromatase binding	+	0.5848	58.48%
PPAR gamma	-	0.5310	53.10%
Honey bee toxicity	-	0.9647	96.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4492	44.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.90%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	95.68%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.15%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.75%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.60%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.11%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.63%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.85%	100.00%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	81.49%	98.57%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.20%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.88%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.83%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721204
• LOTUS: LTS0161923
• wikiData: Q105345511