Streptcytosine I

Details

• Internal ID: afe74294-2080-48ed-99c3-1c1739cbd721
• 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]propanamide
• InChI: InChI=1S/C13H19N3O4/c1-3-11(18)14-10-6-7-16(13(19)15-10)12-5-4-9(17)8(2)20-12/h6-9,12,17H,3-5H2,1-2H3,(H,14,15,18,19)/t8-,9+,12-/m1/s1
• InChI Key: RCQRHPBVECSRJG-VDDIYKPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉N₃O₄
• Molecular Weight: 281.31 g/mol
• Exact Mass: 281.13755610 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL4570810

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	-	0.8702	87.02%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5173	51.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7888	78.88%
BSEP inhibitior	-	0.9311	93.11%
P-glycoprotein inhibitior	-	0.9227	92.27%
P-glycoprotein substrate	-	0.7186	71.86%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8781	87.81%
CYP3A4 inhibition	-	0.8856	88.56%
CYP2C9 inhibition	-	0.5210	52.10%
CYP2C19 inhibition	-	0.6137	61.37%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8865	88.65%
CYP2C8 inhibition	-	0.8557	85.57%
CYP inhibitory promiscuity	-	0.7782	77.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9925	99.25%
Skin irritation	-	0.7992	79.92%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6431	64.31%
Human Ether-a-go-go-Related Gene inhibition	-	0.7672	76.72%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6119	61.19%
skin sensitisation	-	0.8897	88.97%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5725	57.25%
Acute Oral Toxicity (c)	III	0.7013	70.13%
Estrogen receptor binding	+	0.6582	65.82%
Androgen receptor binding	+	0.6707	67.07%
Thyroid receptor binding	+	0.5288	52.88%
Glucocorticoid receptor binding	+	0.6677	66.77%
Aromatase binding	+	0.5621	56.21%
PPAR gamma	-	0.5178	51.78%
Honey bee toxicity	-	0.9761	97.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.4732	47.32%

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	97.27%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.57%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.65%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	86.83%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	85.59%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.62%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.25%	94.00%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	82.15%	98.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.59%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	80.02%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721210
• LOTUS: LTS0178614
• wikiData: Q105233880