Streptcytosine H

Details

• Internal ID: 79198812-337f-4ecf-b4cd-ffbbd372b05f
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• InChI: InChI=1S/C12H17N3O4/c1-7-9(17)3-4-11(19-7)15-6-5-10(13-8(2)16)14-12(15)18/h5-7,9,11,17H,3-4H2,1-2H3,(H,13,14,16,18)/t7-,9+,11-/m1/s1
• InChI Key: BIKYCZYUPPMUNH-POZPLHJXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇N₃O₄
• Molecular Weight: 267.28 g/mol
• Exact Mass: 267.12190603 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL4579450

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	-	0.8926	89.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4992	49.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7638	76.38%
BSEP inhibitior	-	0.9720	97.20%
P-glycoprotein inhibitior	-	0.9449	94.49%
P-glycoprotein substrate	-	0.7475	74.75%
CYP3A4 substrate	+	0.5222	52.22%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8781	87.81%
CYP3A4 inhibition	-	0.9059	90.59%
CYP2C9 inhibition	-	0.5480	54.80%
CYP2C19 inhibition	-	0.6830	68.30%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.9179	91.79%
CYP2C8 inhibition	-	0.9416	94.16%
CYP inhibitory promiscuity	-	0.9129	91.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9947	99.47%
Skin irritation	-	0.7928	79.28%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.6431	64.31%
Human Ether-a-go-go-Related Gene inhibition	-	0.6431	64.31%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7114	71.14%
skin sensitisation	-	0.8946	89.46%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7759	77.59%
Acute Oral Toxicity (c)	III	0.6816	68.16%
Estrogen receptor binding	+	0.5514	55.14%
Androgen receptor binding	+	0.6863	68.63%
Thyroid receptor binding	+	0.5545	55.45%
Glucocorticoid receptor binding	+	0.6379	63.79%
Aromatase binding	-	0.5384	53.84%
PPAR gamma	-	0.6029	60.29%
Honey bee toxicity	-	0.9733	97.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5646	56.46%

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	99.47%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.39%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.54%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.61%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.88%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.00%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.67%	81.11%
CHEMBL255	P29275	Adenosine A2b receptor	82.34%	98.59%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.02%	96.39%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.65%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721209
• LOTUS: LTS0042955
• wikiData: Q104936586