CID 221

Details

• Internal ID: 33024614-f20e-4b2e-aa5e-52c85cffb86f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: 5-amino-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidine-2,4-dione
• SMILES (Canonical): C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N
• SMILES (Isomeric): C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N
• InChI: InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)
• InChI Key: XKQZIXVJVUPORE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆N₄O₆
• Molecular Weight: 276.25 g/mol
• Exact Mass: 276.10698424 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -3.87
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

• RefChem:1072638
• 5-amino-6-((2,3,4,5-tetrahydroxypentyl)amino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• SCHEMBL31537727
• SAA01474
• PD099252
• 5-Amino-4-D-ribitylaminouracil dihydrochloride

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8245	82.45%
Caco-2	-	0.9147	91.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.7061	70.61%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8929	89.29%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.7285	72.85%
CYP3A4 substrate	-	0.6199	61.99%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.9612	96.12%
CYP2C9 inhibition	-	0.9488	94.88%
CYP2C19 inhibition	-	0.9214	92.14%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9007	90.07%
CYP2C8 inhibition	-	0.9780	97.80%
CYP inhibitory promiscuity	-	0.9933	99.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6767	67.67%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9797	97.97%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4226	42.26%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.7603	76.03%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4854	48.54%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	-	0.6197	61.97%
Androgen receptor binding	-	0.7065	70.65%
Thyroid receptor binding	-	0.5729	57.29%
Glucocorticoid receptor binding	-	0.6649	66.49%
Aromatase binding	-	0.6065	60.65%
PPAR gamma	-	0.5505	55.05%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9569	95.69%

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	92.52%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.99%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.65%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.06%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.06%	90.17%
CHEMBL255	P29275	Adenosine A2b receptor	81.97%	98.59%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.59%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.71%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 221
• LOTUS: LTS0042603
• wikiData: Q105329671