Streptcytosine K

Details

• Internal ID: 461c68ad-686b-4abc-bb1a-ef7f2f68581a
• 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]-4-methylpentanamide
• InChI: InChI=1S/C16H25N3O4/c1-10(2)4-6-14(21)17-13-8-9-19(16(22)18-13)15-7-5-12(20)11(3)23-15/h8-12,15,20H,4-7H2,1-3H3,(H,17,18,21,22)/t11-,12+,15-/m1/s1
• InChI Key: QTTIBABZPYBECL-TYNCELHUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅N₃O₄
• Molecular Weight: 323.39 g/mol
• Exact Mass: 323.18450629 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL4542572

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9754	97.54%
Caco-2	-	0.7266	72.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4625	46.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7888	78.88%
BSEP inhibitior	-	0.9515	95.15%
P-glycoprotein inhibitior	-	0.8234	82.34%
P-glycoprotein substrate	-	0.5788	57.88%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	+	0.6150	61.50%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.7457	74.57%
CYP2C9 inhibition	-	0.5846	58.46%
CYP2C19 inhibition	-	0.6509	65.09%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	-	0.9091	90.91%
CYP inhibitory promiscuity	-	0.8232	82.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5999	59.99%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9907	99.07%
Skin irritation	-	0.7948	79.48%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.6609	66.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.5763	57.63%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5997	59.97%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5720	57.20%
Acute Oral Toxicity (c)	III	0.7219	72.19%
Estrogen receptor binding	+	0.5517	55.17%
Androgen receptor binding	+	0.6671	66.71%
Thyroid receptor binding	+	0.5483	54.83%
Glucocorticoid receptor binding	+	0.6195	61.95%
Aromatase binding	+	0.6669	66.69%
PPAR gamma	-	0.6472	64.72%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7057	70.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.28%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.20%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.25%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.76%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.52%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.69%	93.10%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	85.52%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.13%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.63%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.01%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.55%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.10%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.83%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.24%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721214
• LOTUS: LTS0102150
• wikiData: Q105227916